1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea

C12H18ClN3O — CID 127574183

IUPAC1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-8(2)5-6-15-12(17)16-11-4-3-9(14)7-10(11)13/h3-4,7-8H,5-6,14H2,1-2H3,(H2,15,16,17)
InChIKeyNIWHFYJFLIZKBI-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.09
Rot. Bonds4

About 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea

1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea (PubChem CID 127574183) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
PubChem CID127574183
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)Nc1ccc(N)cc1Cl
InChIInChI=1S/C12H18ClN3O/c1-8(2)5-6-15-12(17)16-11-4-3-9(14)7-10(11)13/h3-4,7-8H,5-6,14H2,1-2H3,(H2,15,16,17)
InChIKeyNIWHFYJFLIZKBI-UHFFFAOYSA-N
XLogP3.09
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea 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

N-(4-amino-2-chlorophenyl)-4-methylpentanamide
CID 28776887
1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
CID 108864717
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
N-(4-amino-2-chlorophenyl)-3-(3-methylbutylsulfanyl)propanamide
CID 107749068
1-(4-amino-2-chlorophenyl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900021
N-(4-amino-2-chlorophenyl)-2-(3-methylbutylsulfinyl)acetamide
CID 107753895
N-(4-amino-2-chlorophenyl)-2-methoxypropanamide
CID 16788780
N'-(4-amino-2-chlorophenyl)-N-(2-hydroxypropyl)oxamide
CID 108516000
N-(4-amino-2-chlorophenyl)-2-ethylsulfonylpropanamide
CID 43382322
1-(4-amino-2-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882763
1-(4-amino-2-chlorophenyl)-3-tert-butylurea
CID 28785677
1-(4-amino-2-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 108902549

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea?
The IUPAC name of 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea (CID 127574183) is 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea is CC(C)CCNC(=O)Nc1ccc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea?
The InChIKey is NIWHFYJFLIZKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-8(2)5-6-15-12(17)16-11-4-3-9(14)7-10(11)13/h3-4,7-8H,5-6,14H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea?
1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea has a molecular weight of 255.75 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)-3-(3-methylbutyl)urea is sourced from PubChem (CID 127574183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).