1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea

C16H18BrN3O — CID 61340907

IUPAC1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cccc(C(C)N)c2)ccc1Br
InChIInChI=1S/C16H18BrN3O/c1-10-8-14(6-7-15(10)17)20-16(21)19-13-5-3-4-12(9-13)11(2)18/h3-9,11H,18H2,1-2H3,(H2,19,20,21)
InChIKeyPRMSMSXZTBSXTC-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.42
Rot. Bonds3

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

1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea (PubChem CID 61340907) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea
PubChem CID61340907
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea
SMILESCc1cc(NC(=O)Nc2cccc(C(C)N)c2)ccc1Br
InChIInChI=1S/C16H18BrN3O/c1-10-8-14(6-7-15(10)17)20-16(21)19-13-5-3-4-12(9-13)11(2)18/h3-9,11H,18H2,1-2H3,(H2,19,20,21)
InChIKeyPRMSMSXZTBSXTC-UHFFFAOYSA-N
XLogP4.42
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
CID 139171111
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650
1-[3-(1-aminoethyl)phenyl]-3-(2,3-dimethylphenyl)urea
CID 61342211
1-[3-(1-aminoethyl)phenyl]-3-(2,4-dimethylphenyl)urea
CID 61341644
1-[3-(1-aminoethyl)phenyl]-3-(2-bromo-4-fluorophenyl)urea
CID 61340199
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
1-[3-(1-aminoethyl)phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
CID 61340542
2-amino-N-(4-bromo-3-methylphenyl)-2-phenylacetamide
CID 24709561
1-[3-(1-aminoethyl)phenyl]-3-(3-chloro-4-fluorophenyl)urea
CID 61340020
1-[3-(1-aminoethyl)phenyl]-3-(2-bromo-3-chlorophenyl)urea
CID 103481256
1-[3-(1-aminoethyl)phenyl]-3-(6-methyl-2-pyridinyl)urea
CID 61339473
1-(4-bromo-3-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108992661

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea?
The IUPAC name of 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea (CID 61340907) is 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea.
What is the SMILES notation for 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea?
The canonical SMILES for 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea is Cc1cc(NC(=O)Nc2cccc(C(C)N)c2)ccc1Br.
What is the InChIKey of 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea?
The InChIKey is PRMSMSXZTBSXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10-8-14(6-7-15(10)17)20-16(21)19-13-5-3-4-12(9-13)11(2)18/h3-9,11H,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea?
1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea has a molecular weight of 348.24 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea is sourced from PubChem (CID 61340907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).