1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea

C15H16BrN3O — CID 108870136

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
SMILESNCc1cccc(CNC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C15H16BrN3O/c16-13-5-2-6-14(8-13)19-15(20)18-10-12-4-1-3-11(7-12)9-17/h1-8H,9-10,17H2,(H2,18,19,20)
InChIKeyNBUDUCACWPMLFV-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.23
Rot. Bonds4

About 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea

1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea (PubChem CID 108870136) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
PubChem CID108870136
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
SMILESNCc1cccc(CNC(=O)Nc2cccc(Br)c2)c1
InChIInChI=1S/C15H16BrN3O/c16-13-5-2-6-14(8-13)19-15(20)18-10-12-4-1-3-11(7-12)9-17/h1-8H,9-10,17H2,(H2,18,19,20)
InChIKeyNBUDUCACWPMLFV-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)urea
CID 60969136
1-(3-bromophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870224
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
CID 108899439
1-[3-(aminomethyl)phenyl]-3-[(4-ethylphenyl)methyl]urea
CID 106900402
N-[4-[(3-bromophenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898790
1-[[3-(aminomethyl)phenyl]methyl]-3-(4-pyrrol-1-ylphenyl)urea
CID 108886726
1-[4-(1-aminoethyl)phenyl]-3-[(3-bromophenyl)methyl]urea
CID 61414360
N'-(3-acetylphenyl)-N-[[3-(aminomethyl)phenyl]methyl]oxamide
CID 108514930
1-[[3-(aminomethyl)phenyl]methyl]-3-(2-iodophenyl)urea
CID 108868945
1-[(3-bromophenyl)methyl]-3-[4-(diethylamino)phenyl]urea
CID 108898942
1-[(3-bromophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898870
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea (CID 108870136) is 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea is NCc1cccc(CNC(=O)Nc2cccc(Br)c2)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea?
The InChIKey is NBUDUCACWPMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-13-5-2-6-14(8-13)19-15(20)18-10-12-4-1-3-11(7-12)9-17/h1-8H,9-10,17H2,(H2,18,19,20).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea has a molecular weight of 334.22 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea is sourced from PubChem (CID 108870136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).