1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea

C16H18BrN3O — CID 108899439

IUPAC1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
SMILESNCc1cccc(CNC(=O)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrN3O/c17-15-6-4-12(5-7-15)10-19-16(21)20-11-14-3-1-2-13(8-14)9-18/h1-8H,9-11,18H2,(H2,19,20,21)
InChIKeyUKYJNZLCKDSNAO-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.91
Rot. Bonds5

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

1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea (PubChem CID 108899439) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea.

Molecular Properties

Compound Name1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
PubChem CID108899439
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea
SMILESNCc1cccc(CNC(=O)NCc2ccc(Br)cc2)c1
InChIInChI=1S/C16H18BrN3O/c17-15-6-4-12(5-7-15)10-19-16(21)20-11-14-3-1-2-13(8-14)9-18/h1-8H,9-11,18H2,(H2,19,20,21)
InChIKeyUKYJNZLCKDSNAO-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
1-[[3-(aminomethyl)phenyl]methyl]-3-(3-bromophenyl)urea
CID 108870136
1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
CID 108864734
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 10743755
1,3-bis[[3-(2-aminoethyl)phenyl]methyl]urea
CID 159960728
1-[[4-(aminomethyl)phenyl]methyl]-3-[(3-phenoxyphenyl)methyl]urea
CID 68878464
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
1-[(4-bromophenyl)methyl]-3-(furan-2-ylmethyl)urea
CID 108899432

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea?
The IUPAC name of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea (CID 108899439) is 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea.
What is the SMILES notation for 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea?
The canonical SMILES for 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea is NCc1cccc(CNC(=O)NCc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea?
The InChIKey is UKYJNZLCKDSNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-15-6-4-12(5-7-15)10-19-16(21)20-11-14-3-1-2-13(8-14)9-18/h1-8H,9-11,18H2,(H2,19,20,21).
What are the key properties of 1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea?
1-[[3-(aminomethyl)phenyl]methyl]-3-[(4-bromophenyl)methyl]urea has a molecular weight of 348.24 g/mol, XLogP of 2.91, 5 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-[(4-bromophenyl)methyl]urea is sourced from PubChem (CID 108899439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).