1-(4-aminophenyl)-3-(2-chloroethyl)urea

C9H12ClN3O — CID 108896976

IUPAC1-(4-aminophenyl)-3-(2-chloroethyl)urea
SMILESNc1ccc(NC(=O)NCCCl)cc1
InChIInChI=1S/C9H12ClN3O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyHCNGRODTRUOHAH-UHFFFAOYSA-N
MW213.67 g/mol
LogP1.63
Rot. Bonds3

About 1-(4-aminophenyl)-3-(2-chloroethyl)urea

1-(4-aminophenyl)-3-(2-chloroethyl)urea (PubChem CID 108896976) has the molecular formula C9H12ClN3O and a molecular weight of 213.67 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(2-chloroethyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(2-chloroethyl)urea
PubChem CID108896976
Molecular FormulaC9H12ClN3O
Molecular Weight213.67 g/mol
Exact Mass213.07
IUPAC Name1-(4-aminophenyl)-3-(2-chloroethyl)urea
SMILESNc1ccc(NC(=O)NCCCl)cc1
InChIInChI=1S/C9H12ClN3O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6,11H2,(H2,12,13,14)
InChIKeyHCNGRODTRUOHAH-UHFFFAOYSA-N
XLogP1.63
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-[2-(carbamoylamino)ethyl]urea
CID 83121373
1-(4-aminophenyl)-3-butylurea
CID 28785616
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-(4-aminophenyl)-3-prop-2-enylurea
CID 47002126
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-(4-aminophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 55097980
1-(2-chloroethyl)-3-[4-(difluoromethylsulfanyl)phenyl]urea
CID 2327059
1-(4-aminophenyl)-3-(2,2-dimethylpropyl)urea
CID 61167083
1-(4-aminophenyl)-3-(4-phenylbutyl)urea
CID 108897090
1-(4-aminophenyl)-3-(3-ethoxypropyl)urea
CID 43469047
1-(4-aminophenyl)-3-[3-(methanesulfonamido)propyl]urea
CID 106340062

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(2-chloroethyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(2-chloroethyl)urea (CID 108896976) is 1-(4-aminophenyl)-3-(2-chloroethyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(2-chloroethyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(2-chloroethyl)urea is Nc1ccc(NC(=O)NCCCl)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(2-chloroethyl)urea?
The InChIKey is HCNGRODTRUOHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O/c10-5-6-12-9(14)13-8-3-1-7(11)2-4-8/h1-4H,5-6,11H2,(H2,12,13,14).
What are the key properties of 1-(4-aminophenyl)-3-(2-chloroethyl)urea?
1-(4-aminophenyl)-3-(2-chloroethyl)urea has a molecular weight of 213.67 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(2-chloroethyl)urea is sourced from PubChem (CID 108896976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).