[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea

C16H18BrN3O — CID 43750000

IUPAC[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
SMILESCC(NCc1ccccc1Br)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H18BrN3O/c1-11(19-10-13-4-2-3-5-15(13)17)12-6-8-14(9-7-12)20-16(18)21/h2-9,11,19H,10H2,1H3,(H3,18,20,21)
InChIKeyADWSKQFLLYWODK-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.79
Rot. Bonds5

About [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea

[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea (PubChem CID 43750000) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
PubChem CID43750000
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea
SMILESCC(NCc1ccccc1Br)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H18BrN3O/c1-11(19-10-13-4-2-3-5-15(13)17)12-6-8-14(9-7-12)20-16(18)21/h2-9,11,19H,10H2,1H3,(H3,18,20,21)
InChIKeyADWSKQFLLYWODK-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[(1S)-1-[(2-bromophenyl)methylamino]ethyl]benzoate
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[4-[1-(1H-pyrrol-2-ylmethylamino)ethyl]phenyl]urea
CID 62340246
N-[(2-bromophenyl)methyl]-1-[4-(2-methylpropyl)phenyl]ethanamine
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1-[4-(1-aminoethyl)phenyl]-3-[(2-bromophenyl)methyl]urea
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N-[4-[1-[(2-hydroxyphenyl)methylamino]ethyl]phenyl]propanamide
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[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979
N-[(2-bromophenyl)methyl]-1-(3,5-dimethylphenyl)ethanamine
CID 78950405
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
[4-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenyl]urea
CID 81350343
[4-[1-[(3-aminothiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 66386169
[4-[1-[(1-methylpyrrol-3-yl)methylamino]ethyl]phenyl]urea
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[4-[1-(pentan-3-ylamino)ethyl]phenyl]urea
CID 43750016

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea?
The IUPAC name of [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea (CID 43750000) is [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea?
The canonical SMILES for [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea is CC(NCc1ccccc1Br)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea?
The InChIKey is ADWSKQFLLYWODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-11(19-10-13-4-2-3-5-15(13)17)12-6-8-14(9-7-12)20-16(18)21/h2-9,11,19H,10H2,1H3,(H3,18,20,21).
What are the key properties of [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea?
[4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea has a molecular weight of 348.24 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(2-bromophenyl)methylamino]ethyl]phenyl]urea is sourced from PubChem (CID 43750000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).