3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine

C16H19ClN2 — CID 104834390

IUPAC3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCC(C)c1ccc(CNc2cccc(Cl)c2N)cc1
InChIInChI=1S/C16H19ClN2/c1-11(2)13-8-6-12(7-9-13)10-19-15-5-3-4-14(17)16(15)18/h3-9,11,19H,10,18H2,1-2H3
InChIKeyZZMCBDGCKNJKQL-UHFFFAOYSA-N
MW274.80 g/mol
LogP4.66
Rot. Bonds4

About 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine

3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (PubChem CID 104834390) has the molecular formula C16H19ClN2 and a molecular weight of 274.80 g/mol. Its IUPAC name is 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
PubChem CID104834390
Molecular FormulaC16H19ClN2
Molecular Weight274.80 g/mol
Exact Mass274.12
IUPAC Name3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCC(C)c1ccc(CNc2cccc(Cl)c2N)cc1
InChIInChI=1S/C16H19ClN2/c1-11(2)13-8-6-12(7-9-13)10-19-15-5-3-4-14(17)16(15)18/h3-9,11,19H,10,18H2,1-2H3
InChIKeyZZMCBDGCKNJKQL-UHFFFAOYSA-N
XLogP4.66
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine 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-amino-3-[(4-propan-2-ylphenyl)methylamino]benzonitrile
CID 104716595
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 43739761
3-chloro-1-N-[(3-chlorophenyl)methyl]benzene-1,2-diamine
CID 113458621
4-chloro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 11254350
[3-[(2-amino-3-chloroanilino)methyl]phenyl]methanol
CID 107231829
3-chloro-1-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 104834817
1-(2-amino-3-chloroanilino)-2-methylpropan-2-ol
CID 104834636
3-chloro-N-[[4-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115523563
3-chloro-1-N-(2,2-dimethylpropyl)benzene-1,2-diamine
CID 104834204
3-chloro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104834865
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (CID 104834390) is 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is CC(C)c1ccc(CNc2cccc(Cl)c2N)cc1.
What is the InChIKey of 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is ZZMCBDGCKNJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2/c1-11(2)13-8-6-12(7-9-13)10-19-15-5-3-4-14(17)16(15)18/h3-9,11,19H,10,18H2,1-2H3.
What are the key properties of 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 274.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 104834390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).