1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone

C15H16BrNO2 — CID 82966959

IUPAC1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N(C)Cc1ccoc1C
InChIInChI=1S/C15H16BrNO2/c1-10(18)14-5-4-13(16)8-15(14)17(3)9-12-6-7-19-11(12)2/h4-8H,9H2,1-3H3
InChIKeyNZHSKDXWYKLKLY-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.19
Rot. Bonds4

About 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone

1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone (PubChem CID 82966959) has the molecular formula C15H16BrNO2 and a molecular weight of 322.20 g/mol. Its IUPAC name is 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
PubChem CID82966959
Molecular FormulaC15H16BrNO2
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Br)cc1N(C)Cc1ccoc1C
InChIInChI=1S/C15H16BrNO2/c1-10(18)14-5-4-13(16)8-15(14)17(3)9-12-6-7-19-11(12)2/h4-8H,9H2,1-3H3
InChIKeyNZHSKDXWYKLKLY-UHFFFAOYSA-N
XLogP4.19
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 62515703
1-[4-[methyl-[(2-methylfuran-3-yl)methyl]amino]-2-nitrophenyl]ethanone
CID 104529580
3-(2-acetyl-5-bromo-N-methylanilino)-2-methylpropanenitrile
CID 82966966
1-[5-bromo-2-[(2-bromophenyl)methyl-methylamino]phenyl]ethanone
CID 82967281
3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 61424468
5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
CID 61426683
2-bromo-4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]benzamide
CID 61380894
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
5-bromo-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 47387662
[5-fluoro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]methanol
CID 61426736
1-[4-bromo-2-[cyclopropyl(methyl)amino]phenyl]ethanone
CID 82966870

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone (CID 82966959) is 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone is CC(=O)c1ccc(Br)cc1N(C)Cc1ccoc1C.
What is the InChIKey of 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone?
The InChIKey is NZHSKDXWYKLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2/c1-10(18)14-5-4-13(16)8-15(14)17(3)9-12-6-7-19-11(12)2/h4-8H,9H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone?
1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone has a molecular weight of 322.20 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]phenyl]ethanone is sourced from PubChem (CID 82966959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).