3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile

C18H21N3 — CID 126821703

IUPAC3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1
InChIInChI=1S/C18H21N3/c1-14(20-18-9-5-6-15(11-18)12-19)17-8-4-7-16(10-17)13-21(2)3/h4-11,14,20H,13H2,1-3H3
InChIKeyKWCRUGTXHJWPIB-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.79
Rot. Bonds5

About 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile

3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile (PubChem CID 126821703) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile
PubChem CID126821703
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1
InChIInChI=1S/C18H21N3/c1-14(20-18-9-5-6-15(11-18)12-19)17-8-4-7-16(10-17)13-21(2)3/h4-11,14,20H,13H2,1-3H3
InChIKeyKWCRUGTXHJWPIB-UHFFFAOYSA-N
XLogP3.79
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-[(dimethylamino)methyl]-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43688866
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
3-[1-[[6-(dimethylamino)-3-pyridinyl]amino]ethyl]benzonitrile
CID 43782624
3-[1-(1H-pyrazol-4-yl)ethylamino]benzonitrile
CID 106214258
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
3-[(dimethylamino)methyl]-N-[1-(furan-2-yl)ethyl]aniline
CID 43688829
3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-(3-chloro-4-ethoxyanilino)ethyl]benzonitrile
CID 60943016

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile?
The IUPAC name of 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile (CID 126821703) is 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile.
What is the SMILES notation for 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile?
The canonical SMILES for 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1)c1cccc(CN(C)C)c1.
What is the InChIKey of 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile?
The InChIKey is KWCRUGTXHJWPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-14(20-18-9-5-6-15(11-18)12-19)17-8-4-7-16(10-17)13-21(2)3/h4-11,14,20H,13H2,1-3H3.
What are the key properties of 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile?
3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(dimethylamino)methyl]phenyl]ethylamino]benzonitrile is sourced from PubChem (CID 126821703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).