3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile

C18H19ClN2 — CID 142807526

IUPAC3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
SMILESCNC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C18H19ClN2/c1-13(21-2)18(11-14-6-8-17(19)9-7-14)16-5-3-4-15(10-16)12-20/h3-10,13,18,21H,11H2,1-2H3
InChIKeyGLAFSOWATOOLJY-UHFFFAOYSA-N
MW298.82 g/mol
LogP4.15
Rot. Bonds5

About 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile

3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile (PubChem CID 142807526) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
PubChem CID142807526
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
SMILESCNC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C18H19ClN2/c1-13(21-2)18(11-14-6-8-17(19)9-7-14)16-5-3-4-15(10-16)12-20/h3-10,13,18,21H,11H2,1-2H3
InChIKeyGLAFSOWATOOLJY-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-4-methoxybenzenesulfonamide
CID 69330564
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 58875190
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile (CID 142807526) is 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile is CNC(C)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile?
The InChIKey is GLAFSOWATOOLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-13(21-2)18(11-14-6-8-17(19)9-7-14)16-5-3-4-15(10-16)12-20/h3-10,13,18,21H,11H2,1-2H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile?
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile has a molecular weight of 298.82 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile is sourced from PubChem (CID 142807526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).