[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

C15H22N2O2 — CID 116633838

IUPAC[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNCc1cccc(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C15H22N2O2/c16-10-12-5-4-6-13(9-12)15(19)17-8-3-1-2-7-14(17)11-18/h4-6,9,14,18H,1-3,7-8,10-11,16H2
InChIKeyFVBARMRVXOHDAM-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.52
Rot. Bonds3

About [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116633838) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116633838
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESNCc1cccc(C(=O)N2CCCCCC2CO)c1
InChIInChI=1S/C15H22N2O2/c16-10-12-5-4-6-13(9-12)15(19)17-8-3-1-2-7-14(17)11-18/h4-6,9,14,18H,1-3,7-8,10-11,16H2
InChIKeyFVBARMRVXOHDAM-UHFFFAOYSA-N
XLogP1.52
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
CID 61407355
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
[2-(aminomethyl)piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone;hydrochloride
CID 119469703
2-[(2R)-1-[3-(azepan-1-ylmethyl)benzoyl]piperidin-2-yl]acetamide
CID 28785398
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-6-yl)methanone
CID 116635828
[2-(aminomethyl)piperidin-1-yl]-[3-(azepan-1-ylsulfonyl)phenyl]methanone
CID 119467046
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
2-[3-(2-propylpiperidine-1-carbonyl)phenyl]acetic acid
CID 136546901

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116633838) is [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is NCc1cccc(C(=O)N2CCCCCC2CO)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is FVBARMRVXOHDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-10-12-5-4-6-13(9-12)15(19)17-8-3-1-2-7-14(17)11-18/h4-6,9,14,18H,1-3,7-8,10-11,16H2.
What are the key properties of [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 262.35 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116633838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).