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672325-37-0 molecular structure
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[3-(4-methylpiperazin-1-yl)phenyl]methanamine

ChemBase ID: 30821
Molecular Formular: C12H19N3
Molecular Mass: 205.29936
Monoisotopic Mass: 205.15789762
SMILES and InChIs

SMILES:
N1(c2cc(CN)ccc2)CCN(CC1)C
Canonical SMILES:
NCc1cccc(c1)N1CCN(CC1)C
InChI:
InChI=1S/C12H19N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8,10,13H2,1H3
InChIKey:
VKTLTRIKVYJVOX-UHFFFAOYSA-N

Cite this record

CBID:30821 http://www.chembase.cn/molecule-30821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(4-methylpiperazin-1-yl)phenyl]methanamine
IUPAC Traditional name
[3-(4-methylpiperazin-1-yl)phenyl]methanamine
Synonyms
1-[3-(4-methylpiperazin-1-yl)phenyl]methanamine
[3-(4-Methylpiperazin-1-yl)phenyl]methylamine
1-[3-(Aminomethyl)phenyl]-4-methylpiperazine
3-(4-Methylpiperazin-1-yl)benzylamine
3-(4-Methyl-piperazin-1-yl)-benzylamine
CAS Number
672325-37-0
MDL Number
MFCD07368540
PubChem SID
160994128
PubChem CID
4961252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4961252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.3184676  LogD (pH = 7.4) -1.7174857 
Log P 1.0541776  Molar Refractivity 65.0101 cm3
Polarizability 24.866392 Å3 Polar Surface Area 32.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80°C expand Show data source
Storage Warning
Corrosive/Harmful/Air Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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