[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone

C17H26N2O2 — CID 116635542

IUPAC[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
SMILESCC(C)Nc1ccccc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C17H26N2O2/c1-13(2)18-16-10-6-5-9-15(16)17(21)19-11-7-3-4-8-14(19)12-20/h5-6,9-10,13-14,18,20H,3-4,7-8,11-12H2,1-2H3
InChIKeyWSCYXWHDDAFNBE-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.88
Rot. Bonds4

About [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone

[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone (PubChem CID 116635542) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
PubChem CID116635542
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
SMILESCC(C)Nc1ccccc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C17H26N2O2/c1-13(2)18-16-10-6-5-9-15(16)17(21)19-11-7-3-4-8-14(19)12-20/h5-6,9-10,13-14,18,20H,3-4,7-8,11-12H2,1-2H3
InChIKeyWSCYXWHDDAFNBE-UHFFFAOYSA-N
XLogP2.88
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
(2-anilinophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 54043507
[2-(ethylamino)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104690846
(2-ethylsulfonylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421223
[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
CID 116637899
(2-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421165
[2-(hydroxymethyl)azepan-1-yl]-(2-iodo-3-methylphenyl)methanone
CID 114029406
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678
[2-(hydroxymethyl)azepan-1-yl]-[3-(methylamino)-4-pyridinyl]methanone
CID 105071412
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-iodophenyl)methanone
CID 66261712
[2-(propylamino)phenyl]-(2-propylpiperidin-1-yl)methanone
CID 83044104

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone (CID 116635542) is [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone is CC(C)Nc1ccccc1C(=O)N1CCCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone?
The InChIKey is WSCYXWHDDAFNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(2)18-16-10-6-5-9-15(16)17(21)19-11-7-3-4-8-14(19)12-20/h5-6,9-10,13-14,18,20H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone?
[2-(hydroxymethyl)azepan-1-yl]-[2-(propan-2-ylamino)phenyl]methanone has a molecular weight of 290.41 g/mol, XLogP of 2.88, 4 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]-[2-(propan-2-ylamino)phenyl]methanone is sourced from PubChem (CID 116635542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).