1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea

C16H18BrN3O — CID 61414161

IUPAC1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
SMILESCC(N)c1ccc(NC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-11(18)12-6-8-14(9-7-12)20-16(21)19-10-13-4-2-3-5-15(13)17/h2-9,11H,10,18H2,1H3,(H2,19,20,21)
InChIKeyVFYCFBAGCAEIJL-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea

1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea (PubChem CID 61414161) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
PubChem CID61414161
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
SMILESCC(N)c1ccc(NC(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C16H18BrN3O/c1-11(18)12-6-8-14(9-7-12)20-16(21)19-10-13-4-2-3-5-15(13)17/h2-9,11H,10,18H2,1H3,(H2,19,20,21)
InChIKeyVFYCFBAGCAEIJL-UHFFFAOYSA-N
XLogP3.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[(2-bromophenyl)methylcarbamoylamino]benzoate
CID 108897938
1-[4-(1-aminoethyl)phenyl]-3-[(3-bromophenyl)methyl]urea
CID 61414360
[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
CID 43750000
1-[4-(1-aminoethyl)phenyl]-3-(4-bromophenyl)urea
CID 61340372
1-[4-(1-aminoethyl)phenyl]-3-[(4-chlorophenyl)methyl]urea
CID 61340890
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
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3-amino-N-[(2-bromophenyl)methyl]butanamide
CID 61402410
N-[4-(1-aminoethyl)phenyl]-2-(2-fluorophenyl)acetamide
CID 16783462
1-[4-[(1S)-1-aminoethyl]phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 156824997
2-(2-bromophenyl)-N-[2-oxo-2-(4-propan-2-ylanilino)ethyl]acetamide
CID 112997204
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-[4-(1-aminoethyl)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]urea
CID 82875331

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea (CID 61414161) is 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea is CC(N)c1ccc(NC(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea?
The InChIKey is VFYCFBAGCAEIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(18)12-6-8-14(9-7-12)20-16(21)19-10-13-4-2-3-5-15(13)17/h2-9,11H,10,18H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea?
1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea has a molecular weight of 348.24 g/mol, XLogP of 3.79, 4 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-[(2-bromophenyl)methyl]urea is sourced from PubChem (CID 61414161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).