3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile

C13H18ClN3 — CID 115554767

IUPAC3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
SMILESCc1cc(N)c(Cl)cc1N(CCC#N)C(C)C
InChIInChI=1S/C13H18ClN3/c1-9(2)17(6-4-5-15)13-8-11(14)12(16)7-10(13)3/h7-9H,4,6,16H2,1-3H3
InChIKeyRHXGUDFTZJXBMX-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.36
Rot. Bonds4

About 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile

3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile (PubChem CID 115554767) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile.

Molecular Properties

Compound Name3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
PubChem CID115554767
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile
SMILESCc1cc(N)c(Cl)cc1N(CCC#N)C(C)C
InChIInChI=1S/C13H18ClN3/c1-9(2)17(6-4-5-15)13-8-11(14)12(16)7-10(13)3/h7-9H,4,6,16H2,1-3H3
InChIKeyRHXGUDFTZJXBMX-UHFFFAOYSA-N
XLogP3.36
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-N-(2-methoxyethyl)-5-methyl-4-N-propan-2-ylbenzene-1,4-diamine
CID 82949127
3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
CID 115554948
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
3-[4-(bromomethyl)-2-chloro-N-propan-2-ylanilino]propanenitrile
CID 107081860
3-[(2-amino-6-chloropyrimidin-4-yl)-propan-2-ylamino]propanenitrile
CID 80735514
2-chloro-5-methyl-4-N,4-N-dipropylbenzene-1,4-diamine
CID 115554375
3-[2-(chloromethyl)-4-fluoro-N-propan-2-ylanilino]propanenitrile
CID 54996285
2-chloro-4-N,5-dimethyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 113334402
4-chloro-2-[2-cyanoethyl(propan-2-yl)amino]benzoic acid
CID 114845033
3-[(5-amino-2-oxo-1,3-dihydroindol-6-yl)-propan-2-ylamino]propanenitrile
CID 54998527
3-[(3-bromo-5-chloro-2-pyridinyl)-propan-2-ylamino]propanenitrile
CID 114835463
3-[4-(1-aminoethyl)-2-bromo-N-propan-2-ylanilino]propanenitrile
CID 62910462

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile?
The IUPAC name of 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile (CID 115554767) is 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile.
What is the SMILES notation for 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile?
The canonical SMILES for 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile is Cc1cc(N)c(Cl)cc1N(CCC#N)C(C)C.
What is the InChIKey of 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile?
The InChIKey is RHXGUDFTZJXBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9(2)17(6-4-5-15)13-8-11(14)12(16)7-10(13)3/h7-9H,4,6,16H2,1-3H3.
What are the key properties of 3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile?
3-(4-amino-5-chloro-2-methyl-N-propan-2-ylanilino)propanenitrile has a molecular weight of 251.76 g/mol, XLogP of 3.36, 4 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-2-methyl-N-propan-2-ylanilino)propanenitrile is sourced from PubChem (CID 115554767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).