[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

C15H21ClN2O2 — CID 116637953

IUPAC[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C15H21ClN2O2/c1-17-14-7-6-11(16)9-13(14)15(20)18-8-4-2-3-5-12(18)10-19/h6-7,9,12,17,19H,2-5,8,10H2,1H3
InChIKeyRIDJEHHXHMQBKL-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.76
Rot. Bonds3

About [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone

[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 116637953) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID116637953
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCCCCC1CO
InChIInChI=1S/C15H21ClN2O2/c1-17-14-7-6-11(16)9-13(14)15(20)18-8-4-2-3-5-12(18)10-19/h6-7,9,12,17,19H,2-5,8,10H2,1H3
InChIKeyRIDJEHHXHMQBKL-UHFFFAOYSA-N
XLogP2.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[5-chloro-2-(ethylamino)phenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62178255
[2-(hydroxymethyl)azepan-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 116637955
[2-(hydroxymethyl)azepan-1-yl]-[4-methyl-2-(methylamino)phenyl]methanone
CID 116637899
[5-chloro-2-(ethylamino)phenyl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62166978
(5-chloro-2-hydrazinylphenyl)-(2-propylpiperidin-1-yl)methanone
CID 83061992
[2-(hydroxymethyl)azepan-1-yl]-[3-(methylamino)-4-pyridinyl]methanone
CID 105071412
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
[5-chloro-2-(ethylamino)phenyl]-(2-propylpiperidin-1-yl)methanone
CID 83045411
(5-chloro-2-hydroxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411311
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
(4-chloro-2-hydroxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030485

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone (CID 116637953) is [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is CNc1ccc(Cl)cc1C(=O)N1CCCCCC1CO.
What is the InChIKey of [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is RIDJEHHXHMQBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-17-14-7-6-11(16)9-13(14)15(20)18-8-4-2-3-5-12(18)10-19/h6-7,9,12,17,19H,2-5,8,10H2,1H3.
What are the key properties of [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone?
[5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 296.80 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(methylamino)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 116637953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).