1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea

C15H16BrN3O — CID 61340372

IUPAC1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
SMILESCC(N)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O/c1-10(17)11-2-6-13(7-3-11)18-15(20)19-14-8-4-12(16)5-9-14/h2-10H,17H2,1H3,(H2,18,19,20)
InChIKeyXGCQWCNMHKFXDU-UHFFFAOYSA-N
MW334.22 g/mol
LogP4.11
Rot. Bonds3

About 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea

1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea (PubChem CID 61340372) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
PubChem CID61340372
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
SMILESCC(N)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H16BrN3O/c1-10(17)11-2-6-13(7-3-11)18-15(20)19-14-8-4-12(16)5-9-14/h2-10H,17H2,1H3,(H2,18,19,20)
InChIKeyXGCQWCNMHKFXDU-UHFFFAOYSA-N
XLogP4.11
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
(1S)-1-(4-bromophenyl)ethanamine;hydrochloride
CID 53484870
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
1-(4-aminophenyl)-3-(4-bromophenyl)urea
CID 43469017
1-[4-(1-aminoethyl)phenyl]-3-[(3-bromophenyl)methyl]urea
CID 61414360
1-[4-(1-aminoethyl)phenyl]-3-(2,2,3,3-tetramethylcyclopropyl)urea
CID 79357824
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
CID 61414161
1-[4-(1-aminoethyl)phenyl]-3-(2,5-difluorophenyl)urea
CID 61340178
1-[4-(1-aminoethyl)phenyl]-3-(3-chloro-5-fluorophenyl)urea
CID 107370312
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 26008081
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
CID 61340214

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea (CID 61340372) is 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea is CC(N)c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea?
The InChIKey is XGCQWCNMHKFXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-10(17)11-2-6-13(7-3-11)18-15(20)19-14-8-4-12(16)5-9-14/h2-10H,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea?
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea has a molecular weight of 334.22 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 61340372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).