3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile

C12H16ClN3 — CID 63225451

IUPAC3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClN3/c1-9(5-6-14)16(2)8-10-3-4-11(15)7-12(10)13/h3-4,7,9H,5,8,15H2,1-2H3
InChIKeyHSIQICDEHKTZES-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.66
Rot. Bonds4

About 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile

3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile (PubChem CID 63225451) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
PubChem CID63225451
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
SMILESCC(CC#N)N(C)Cc1ccc(N)cc1Cl
InChIInChI=1S/C12H16ClN3/c1-9(5-6-14)16(2)8-10-3-4-11(15)7-12(10)13/h3-4,7,9H,5,8,15H2,1-2H3
InChIKeyHSIQICDEHKTZES-UHFFFAOYSA-N
XLogP2.66
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[[1-cyanopropan-2-yl(methyl)amino]methyl]benzonitrile
CID 102665227
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]butanenitrile
CID 63225258
3-chloro-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
CID 112657781
3-[(4-aminophenyl)methyl-methylamino]butanenitrile
CID 63225440
3-chloro-4-[(dimethylamino)methyl]aniline;dihydrochloride
CID 52983627
(3S)-3-[(2,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 94828068
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
4-[[butan-2-yl(methyl)amino]methyl]-3-fluoroaniline
CID 64768257
3-[methyl-[(2-methylphenyl)methyl]amino]butanenitrile
CID 61360593
3-chloro-4-[2-[methyl(propan-2-yl)amino]ethyl]aniline
CID 68982306
3-N-[(2,4-dichlorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 117040409
3-[(5-aminoquinolin-8-yl)methyl-methylamino]butanenitrile
CID 55174134

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile (CID 63225451) is 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile is CC(CC#N)N(C)Cc1ccc(N)cc1Cl.
What is the InChIKey of 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile?
The InChIKey is HSIQICDEHKTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-9(5-6-14)16(2)8-10-3-4-11(15)7-12(10)13/h3-4,7,9H,5,8,15H2,1-2H3.
What are the key properties of 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile?
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile has a molecular weight of 237.73 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 63225451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).