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916766-87-5 molecular structure
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{2-[3-(dimethylamino)propoxy]phenyl}methanamine

ChemBase ID: 75871
Molecular Formular: C12H20N2O
Molecular Mass: 208.3
Monoisotopic Mass: 208.15756327
SMILES and InChIs

SMILES:
O(c1c(cccc1)CN)CCCN(C)C
Canonical SMILES:
NCc1ccccc1OCCCN(C)C
InChI:
InChI=1S/C12H20N2O/c1-14(2)8-5-9-15-12-7-4-3-6-11(12)10-13/h3-4,6-7H,5,8-10,13H2,1-2H3
InChIKey:
CWYPVGNYPWEJLK-UHFFFAOYSA-N

Cite this record

CBID:75871 http://www.chembase.cn/molecule-75871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[3-(dimethylamino)propoxy]phenyl}methanamine
IUPAC Traditional name
{2-[3-(dimethylamino)propoxy]phenyl}methanamine
Synonyms
2-[3-(dimethylamino)propoxy]benzylamine
2-[3-(Dimethylamino)propoxy]benzylamine 97%
CAS Number
916766-87-5
MDL Number
MFCD09064996
PubChem SID
162040789
PubChem CID
21465422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21465422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.1850815  LogD (pH = 7.4) -2.3912039 
Log P 1.0199473  Molar Refractivity 63.8791 cm3
Polarizability 25.126211 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
110°C/0.1mm expand Show data source
Storage Warning
Corrosive/Harmful/Air Sensitive/Store under Argon expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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