3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

C16H22BrNO2 — CID 116636402

IUPAC3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Br)c1)N1CCCCCC1CO
InChIInChI=1S/C16H22BrNO2/c17-14-6-4-5-13(11-14)8-9-16(20)18-10-3-1-2-7-15(18)12-19/h4-6,11,15,19H,1-3,7-10,12H2
InChIKeyKQHRUJCQFCRNBM-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.15
Rot. Bonds4

About 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (PubChem CID 116636402) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
PubChem CID116636402
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESO=C(CCc1cccc(Br)c1)N1CCCCCC1CO
InChIInChI=1S/C16H22BrNO2/c17-14-6-4-5-13(11-14)8-9-16(20)18-10-3-1-2-7-15(18)12-19/h4-6,11,15,19H,1-3,7-10,12H2
InChIKeyKQHRUJCQFCRNBM-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 163981777
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 119436240
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 74581521

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (CID 116636402) is 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is O=C(CCc1cccc(Br)c1)N1CCCCCC1CO.
What is the InChIKey of 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The InChIKey is KQHRUJCQFCRNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-14-6-4-5-13(11-14)8-9-16(20)18-10-3-1-2-7-15(18)12-19/h4-6,11,15,19H,1-3,7-10,12H2.
What are the key properties of 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one has a molecular weight of 340.26 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 116636402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).