[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone

C16H24N2O2 — CID 116637899

IUPAC[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
SMILESCNc1cc(C)ccc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C16H24N2O2/c1-12-7-8-14(15(10-12)17-2)16(20)18-9-5-3-4-6-13(18)11-19/h7-8,10,13,17,19H,3-6,9,11H2,1-2H3
InChIKeyRDJKXVPJXNEPDX-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.41
Rot. Bonds3

About [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone

[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone (PubChem CID 116637899) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
PubChem CID116637899
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
SMILESCNc1cc(C)ccc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C16H24N2O2/c1-12-7-8-14(15(10-12)17-2)16(20)18-9-5-3-4-6-13(18)11-19/h7-8,10,13,17,19H,3-6,9,11H2,1-2H3
InChIKeyRDJKXVPJXNEPDX-UHFFFAOYSA-N
XLogP2.41
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)azepan-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 116637955
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116637953
[2-(hydroxymethyl)azepan-1-yl]-[3-(methylamino)-4-pyridinyl]methanone
CID 105071412
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
(2,5-dimethylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028912
[2-(hydroxymethyl)pyrrolidin-1-yl]-[6-methyl-4-(methylamino)-3-pyridinyl]methanone
CID 81240172
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 116635542
(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone (CID 116637899) is [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone is CNc1cc(C)ccc1C(=O)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone?
The InChIKey is RDJKXVPJXNEPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-7-8-14(15(10-12)17-2)16(20)18-9-5-3-4-6-13(18)11-19/h7-8,10,13,17,19H,3-6,9,11H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone?
[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone has a molecular weight of 276.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone is sourced from PubChem (CID 116637899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).