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448934-01-8 molecular structure
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[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine

ChemBase ID: 92216
Molecular Formular: C13H21N3
Molecular Mass: 219.32594
Monoisotopic Mass: 219.17354769
SMILES and InChIs

SMILES:
NCc1ccc(cc1)N1CCCN(CC1)C
Canonical SMILES:
NCc1ccc(cc1)N1CCCN(CC1)C
InChI:
InChI=1S/C13H21N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-11,14H2,1H3
InChIKey:
GYRJZJZERXFNLI-UHFFFAOYSA-N

Cite this record

CBID:92216 http://www.chembase.cn/molecule-92216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
IUPAC Traditional name
[4-(4-methyl-1,4-diazepan-1-yl)phenyl]methanamine
Synonyms
4-(4-methylperhydro-1,4-diazepin-1-yl)benzylamine
4-(4-Methyl-1,4-diazepan-1-yl)benzylamine 97%
CAS Number
448934-01-8
MDL Number
MFCD08690316
PubChem SID
162078914
PubChem CID
18525905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18525905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.0449247  LogD (pH = 7.4) -2.5812888 
Log P 1.1141374  Molar Refractivity 69.8755 cm3
Polarizability 26.712807 Å3 Polar Surface Area 32.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive 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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