1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea

C15H16BrN3O — CID 108897083

IUPAC1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
SMILESNc1ccc(NC(=O)NCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10,17H2,(H2,18,19,20)
InChIKeyRITCJFBSUZXMJX-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.40
Rot. Bonds4

About 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea

1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea (PubChem CID 108897083) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
PubChem CID108897083
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
SMILESNc1ccc(NC(=O)NCCc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10,17H2,(H2,18,19,20)
InChIKeyRITCJFBSUZXMJX-UHFFFAOYSA-N
XLogP3.40
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-(4-aminophenyl)-3-(4-phenylbutyl)urea
CID 108897090
1-(4-aminophenyl)-3-[2-(carbamoylamino)ethyl]urea
CID 83121373
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
N-[2-(4-aminophenyl)ethyl]-2-(4-bromophenyl)-2-methylpropanamide;hydrochloride
CID 119549666
1-(4-aminophenyl)-3-butylurea
CID 28785616

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea?
The IUPAC name of 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea (CID 108897083) is 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea?
The canonical SMILES for 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea is Nc1ccc(NC(=O)NCCc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea?
The InChIKey is RITCJFBSUZXMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-12-3-1-11(2-4-12)9-10-18-15(20)19-14-7-5-13(17)6-8-14/h1-8H,9-10,17H2,(H2,18,19,20).
What are the key properties of 1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea?
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea has a molecular weight of 334.22 g/mol, XLogP of 3.40, 4 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-(4-bromophenyl)ethyl]urea is sourced from PubChem (CID 108897083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).