3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile

C12H16ClN3 — CID 115554948

IUPAC3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
SMILESCc1cc(N)c(Cl)cc1N(C)C(C)CC#N
InChIInChI=1S/C12H16ClN3/c1-8-6-11(15)10(13)7-12(8)16(3)9(2)4-5-14/h6-7,9H,4,15H2,1-3H3
InChIKeyZROMYALMKGDLKS-UHFFFAOYSA-N
MW237.73 g/mol
LogP2.97
Rot. Bonds3

About 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile

3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile (PubChem CID 115554948) has the molecular formula C12H16ClN3 and a molecular weight of 237.73 g/mol. Its IUPAC name is 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile.

Molecular Properties

Compound Name3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
PubChem CID115554948
Molecular FormulaC12H16ClN3
Molecular Weight237.73 g/mol
Exact Mass237.10
IUPAC Name3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
SMILESCc1cc(N)c(Cl)cc1N(C)C(C)CC#N
InChIInChI=1S/C12H16ClN3/c1-8-6-11(15)10(13)7-12(8)16(3)9(2)4-5-14/h6-7,9H,4,15H2,1-3H3
InChIKeyZROMYALMKGDLKS-UHFFFAOYSA-N
XLogP2.97
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 52.97
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-(2-amino-N,4-dimethylanilino)butanenitrile
CID 63225776
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 115554767
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine
CID 115554375
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
2-chloro-4-N,5-dimethyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 113334402
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
3-[(4-amino-2-chlorophenyl)methyl-methylamino]butanenitrile
CID 63225451

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile?
The IUPAC name of 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile (CID 115554948) is 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile.
What is the SMILES notation for 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile?
The canonical SMILES for 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile is Cc1cc(N)c(Cl)cc1N(C)C(C)CC#N.
What is the InChIKey of 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile?
The InChIKey is ZROMYALMKGDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3/c1-8-6-11(15)10(13)7-12(8)16(3)9(2)4-5-14/h6-7,9H,4,15H2,1-3H3.
What are the key properties of 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile?
3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile has a molecular weight of 237.73 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile is sourced from PubChem (CID 115554948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).