2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile

C15H14ClN3 — CID 115554858

IUPAC2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile
SMILESCc1cc(N)c(Cl)cc1Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H14ClN3/c1-10-8-14(18)13(16)9-15(10)19-12-4-2-11(3-5-12)6-7-17/h2-5,8-9,19H,6,18H2,1H3
InChIKeyYLYUJKKZAJHEDD-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.04
Rot. Bonds3

About 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile

2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile (PubChem CID 115554858) has the molecular formula C15H14ClN3 and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile
PubChem CID115554858
Molecular FormulaC15H14ClN3
Molecular Weight271.75 g/mol
Exact Mass271.09
IUPAC Name2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile
SMILESCc1cc(N)c(Cl)cc1Nc1ccc(CC#N)cc1
InChIInChI=1S/C15H14ClN3/c1-10-8-14(18)13(16)9-15(10)19-12-4-2-11(3-5-12)6-7-17/h2-5,8-9,19H,6,18H2,1H3
InChIKeyYLYUJKKZAJHEDD-UHFFFAOYSA-N
XLogP4.04
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-amino-2-methylanilino)phenyl]acetonitrile
CID 62589616
3-(4-amino-5-chloro-2-methylanilino)benzonitrile
CID 113334167
2-chloro-4-N-(5-chloro-2-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554524
2-[4-[4-(cyanomethyl)anilino]phenyl]acetonitrile
CID 170886404
2-(4-amino-3-chlorophenyl)acetonitrile
CID 18621878
2-[4-(4-aminoanilino)phenyl]acetonitrile
CID 62302194
2-chloro-4-N,5-dimethylbenzene-1,4-diamine
CID 79006794
4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 114261885
4-N-(6-bromonaphthalen-2-yl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115555150
4-N-(5-bromo-2-methylphenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 115554624
2-chloro-4-N-(2-fluoro-4-methylphenyl)-5-methylbenzene-1,4-diamine
CID 115554521
2-chloro-4-N-(2,4-dimethoxyphenyl)-5-methylbenzene-1,4-diamine
CID 115554471

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile (CID 115554858) is 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile is Cc1cc(N)c(Cl)cc1Nc1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile?
The InChIKey is YLYUJKKZAJHEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3/c1-10-8-14(18)13(16)9-15(10)19-12-4-2-11(3-5-12)6-7-17/h2-5,8-9,19H,6,18H2,1H3.
What are the key properties of 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile?
2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-5-chloro-2-methylanilino)phenyl]acetonitrile is sourced from PubChem (CID 115554858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).