4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile

C18H17ClN2 — CID 43780543

IUPAC4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccc(C(Nc2cc(Cl)ccc2C#N)C2CC2)cc1
InChIInChI=1S/C18H17ClN2/c1-12-2-4-13(5-3-12)18(14-6-7-14)21-17-10-16(19)9-8-15(17)11-20/h2-5,8-10,14,18,21H,6-7H2,1H3
InChIKeyHAHUGFXTCLVYDT-UHFFFAOYSA-N
MW296.80 g/mol
LogP5.08
Rot. Bonds4

About 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile

4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile (PubChem CID 43780543) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile
PubChem CID43780543
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccc(C(Nc2cc(Cl)ccc2C#N)C2CC2)cc1
InChIInChI=1S/C18H17ClN2/c1-12-2-4-13(5-3-12)18(14-6-7-14)21-17-10-16(19)9-8-15(17)11-20/h2-5,8-10,14,18,21H,6-7H2,1H3
InChIKeyHAHUGFXTCLVYDT-UHFFFAOYSA-N
XLogP5.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.80
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile
CID 43433077
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-dimethylaniline
CID 43765901
N-[cyclopropyl-(4-methylphenyl)methyl]-2-fluoro-5-methylaniline
CID 43772771
4-chloro-2-(1-cyclopentylethylamino)benzonitrile
CID 62632984
5-chloro-N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylaniline
CID 43755230
N-[(4-chlorophenyl)-cyclopropylmethyl]-3,5-dimethylaniline
CID 43764005
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
2-bromo-5-chloro-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 104722918
2-bromo-N-[cyclopropyl-(4-methylphenyl)methyl]-4-methylaniline
CID 43757682
2-[1-(4-aminophenyl)ethylamino]-4-chlorobenzonitrile
CID 63081768
N-[(4-chlorophenyl)-cyclopropylmethyl]-2,5-difluoro-4-methylaniline
CID 103584657
2-[[(4-chlorophenyl)-cyclopropylmethyl]amino]-6-fluorobenzonitrile
CID 43222298

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile (CID 43780543) is 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile is Cc1ccc(C(Nc2cc(Cl)ccc2C#N)C2CC2)cc1.
What is the InChIKey of 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is HAHUGFXTCLVYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-12-2-4-13(5-3-12)18(14-6-7-14)21-17-10-16(19)9-8-15(17)11-20/h2-5,8-10,14,18,21H,6-7H2,1H3.
What are the key properties of 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile?
4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 296.80 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[cyclopropyl-(4-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 43780543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).