2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide

C16H17BrN2O — CID 43713933

IUPAC2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O/c1-18-16(20)10-12-5-7-15(8-6-12)19-11-13-3-2-4-14(17)9-13/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeyXBXNWPKGQLSMMM-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide

2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide (PubChem CID 43713933) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
PubChem CID43713933
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NCc2cccc(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O/c1-18-16(20)10-12-5-7-15(8-6-12)19-11-13-3-2-4-14(17)9-13/h2-9,19H,10-11H2,1H3,(H,18,20)
InChIKeyXBXNWPKGQLSMMM-UHFFFAOYSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(4-bromo-3-chlorophenyl)methylamino]phenyl]-N-methylacetamide
CID 102975677
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
N-methyl-2-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 43713951
(2R)-2-[(3-bromophenyl)methylamino]-N-methylpropanamide
CID 103735692
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
N-[(3-bromophenyl)methyl]-4-propan-2-ylaniline
CID 29276780
4-[(3-bromophenyl)methylamino]-N-(2-hydroxyethyl)benzamide
CID 43742098
N-[3-[(3-bromophenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43713051
methyl 2-[4-[(3-bromophenyl)methylamino]phenyl]sulfonylacetate
CID 118910720
1-[4-[4-[(3-bromophenyl)methylamino]phenyl]piperazin-1-yl]ethanone
CID 4736689
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide (CID 43713933) is 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(NCc2cccc(Br)c2)cc1.
What is the InChIKey of 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide?
The InChIKey is XBXNWPKGQLSMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-18-16(20)10-12-5-7-15(8-6-12)19-11-13-3-2-4-14(17)9-13/h2-9,19H,10-11H2,1H3,(H,18,20).
What are the key properties of 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide?
2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide has a molecular weight of 333.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromophenyl)methylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 43713933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).