(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone

C15H20ClNO2 — CID 100628404

IUPAC(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)CC[C@@H]2C)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-10-3-6-13(14(16)7-10)15(19)17-8-12(9-18)5-4-11(17)2/h3,6-7,11-12,18H,4-5,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWQHCBUDMYOUSNM-RYUDHWBXSA-N
MW281.78 g/mol
LogP2.88
Rot. Bonds2

About (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone

(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone (PubChem CID 100628404) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
PubChem CID100628404
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)CC[C@@H]2C)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-10-3-6-13(14(16)7-10)15(19)17-8-12(9-18)5-4-11(17)2/h3,6-7,11-12,18H,4-5,8-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWQHCBUDMYOUSNM-RYUDHWBXSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-4-methylphenyl)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 885739
(2-chloro-4-methylphenyl)-[3-(hydroxymethyl)morpholin-4-yl]methanone
CID 106861970
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
(2-chloro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 885823
[5-(aminomethyl)-2-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462246
1-(2-chloro-4-methylphenyl)-3-cyclopropylpropan-1-one
CID 106865007
(4-amino-2-chlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110476221
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
[2-(aminomethyl)-6-methylpiperidin-1-yl]-(2-chloro-4-methylphenyl)methanone
CID 106862177
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
(2,4-dichlorophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348194
3-[1-(2-chloro-4-methylbenzoyl)pyrrolidin-3-yl]propanoic acid
CID 106860665

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone (CID 100628404) is (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](CO)CC[C@@H]2C)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
The InChIKey is WQHCBUDMYOUSNM-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-3-6-13(14(16)7-10)15(19)17-8-12(9-18)5-4-11(17)2/h3,6-7,11-12,18H,4-5,8-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone?
(2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone has a molecular weight of 281.78 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl)-[(2S,5S)-5-(hydroxymethyl)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 100628404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).