(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C15H20ClNO3 — CID 95707286

IUPAC(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C15H20ClNO3/c1-11-9-12(16)3-4-13(11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3/t15-/m0/s1
InChIKeyXORNUYANOHAORP-HNNXBMFYSA-N
MW297.78 g/mol
LogP2.00
Rot. Bonds2

About (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 95707286) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID95707286
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCC[C@@](O)(CO)CC1
InChIInChI=1S/C15H20ClNO3/c1-11-9-12(16)3-4-13(11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3/t15-/m0/s1
InChIKeyXORNUYANOHAORP-HNNXBMFYSA-N
XLogP2.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-2-methylphenyl)-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 91790736
1-(4-chloro-2-methylbenzoyl)-3-hydroxypiperidine-3-carboxamide
CID 128964687
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539
2-(4-chlorophenyl)sulfanyl-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95729013
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 90648190
1-(2,4-dichlorobenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251616
(4-aminopiperidin-1-yl)-(4-chloro-2-methylphenyl)methanone
CID 114028051
[4-(4-chloro-2-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 86814208
(5-chloro-2-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 115532894
(4-chloro-2-hydroxyphenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65282816
[5-(5-chloro-2-methylphenyl)naphthalen-2-yl]-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 172671599

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 95707286) is (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is Cc1cc(Cl)ccc1C(=O)N1CCC[C@@](O)(CO)CC1.
What is the InChIKey of (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is XORNUYANOHAORP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-11-9-12(16)3-4-13(11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3/t15-/m0/s1.
What are the key properties of (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 297.78 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 95707286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).