N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid

C16H18Cl2N2O2 — CID 175962918

IUPACN-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cccc(Cl)c1.ClNc1ccccc1
InChIInChI=1S/C10H12ClNO2.C6H6ClN/c1-7(2)12(10(13)14)9-5-3-4-8(11)6-9;7-8-6-4-2-1-3-5-6/h3-7H,1-2H3,(H,13,14);1-5,8H
InChIKeyPYXPBGFOTOGEJV-UHFFFAOYSA-N
MW341.24 g/mol
LogP5.49
Rot. Bonds3

About N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid

N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid (PubChem CID 175962918) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid.

Molecular Properties

Compound NameN-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid
PubChem CID175962918
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC NameN-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid
SMILESCC(C)N(C(=O)O)c1cccc(Cl)c1.ClNc1ccccc1
InChIInChI=1S/C10H12ClNO2.C6H6ClN/c1-7(2)12(10(13)14)9-5-3-4-8(11)6-9;7-8-6-4-2-1-3-5-6/h3-7H,1-2H3,(H,13,14);1-5,8H
InChIKeyPYXPBGFOTOGEJV-UHFFFAOYSA-N
XLogP5.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.24
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid 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

(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
N-(3-chlorophenyl)-2-hydroxy-N-propan-2-ylacetamide
CID 14551932
(3-fluorophenyl)-propan-2-ylcarbamic acid
CID 57350235
(2R)-2-(3-chloro-N-methylsulfonylanilino)propanoic acid
CID 7393703
4-chloro-2-fluoro-N-phenyl-N-propan-2-ylbenzamide
CID 52663224
2,4-dichloro-N-(3-methylphenyl)-N-propan-2-ylbenzamide
CID 91542770
1-(3-chloro-2-methylpropyl)-3-(3-chlorophenyl)-1-phenylurea
CID 13284551
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
2-amino-4-chloro-N-phenyl-N-propan-2-ylbenzamide
CID 91395635
2-(3-chloro-N-ethylsulfonylanilino)propanoic acid
CID 50890299
2-(3-chloroanilino)-N-methyl-N-phenylacetamide
CID 39373771
[3-[ethyl(phenyl)carbamoyl]oxyphenyl]-propan-2-ylcarbamic acid
CID 57100117

Frequently Asked Questions

What is the IUPAC name of N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid?
The IUPAC name of N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid (CID 175962918) is N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid.
What is the SMILES notation for N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid?
The canonical SMILES for N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid is CC(C)N(C(=O)O)c1cccc(Cl)c1.ClNc1ccccc1.
What is the InChIKey of N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid?
The InChIKey is PYXPBGFOTOGEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2.C6H6ClN/c1-7(2)12(10(13)14)9-5-3-4-8(11)6-9;7-8-6-4-2-1-3-5-6/h3-7H,1-2H3,(H,13,14);1-5,8H.
What are the key properties of N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid?
N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid has a molecular weight of 341.24 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloroaniline;(3-chlorophenyl)-propan-2-ylcarbamic acid is sourced from PubChem (CID 175962918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).