1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone

C16H16BrNOS — CID 82966803

IUPAC1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C16H16BrNOS/c1-11(19)15-7-4-12(17)9-16(15)18(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,13H,5-6,10H2,1H3
InChIKeyFKAXGIZEGQKYTN-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.88
Rot. Bonds5

About 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone

1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone (PubChem CID 82966803) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
PubChem CID82966803
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C16H16BrNOS/c1-11(19)15-7-4-12(17)9-16(15)18(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,13H,5-6,10H2,1H3
InChIKeyFKAXGIZEGQKYTN-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-fluorophenyl]ethanone
CID 61449250
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114890523
2-[cyclopropyl(thiophen-2-ylmethyl)amino]-5-methylbenzoic acid
CID 62515880
4-bromo-N-cyclopropyl-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 78987908
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 114888164
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
4-bromo-N-methyl-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzamide
CID 103924500
4-bromo-2-hydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 47435985
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 51889465

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone (CID 82966803) is 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone is CC(=O)c1ccc(Br)cc1N(Cc1cccs1)C1CC1.
What is the InChIKey of 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone?
The InChIKey is FKAXGIZEGQKYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-11(19)15-7-4-12(17)9-16(15)18(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,13H,5-6,10H2,1H3.
What are the key properties of 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone?
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone has a molecular weight of 350.28 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone is sourced from PubChem (CID 82966803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).