(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane

C14H20ClNO — CID 170773608

IUPAC(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
SMILESCC.Cc1c(Cl)cccc1C(=O)N1CCCC1
InChIInChI=1S/C12H14ClNO.C2H6/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14;1-2/h4-6H,2-3,7-8H2,1H3;1-2H3
InChIKeyGDFSQWPJAJNPGF-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.91
Rot. Bonds1

About (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane

(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane (PubChem CID 170773608) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane.

Molecular Properties

Compound Name(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
PubChem CID170773608
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
SMILESCC.Cc1c(Cl)cccc1C(=O)N1CCCC1
InChIInChI=1S/C12H14ClNO.C2H6/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14;1-2/h4-6H,2-3,7-8H2,1H3;1-2H3
InChIKeyGDFSQWPJAJNPGF-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-2-methylbenzoyl)piperidin-3-one
CID 107096876
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
(3-chloro-2-methylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 107098081
(3-chloro-2-methylphenyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone
CID 155873845
(2-methyl-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 58290282
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
(3-chloro-2-methylphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107100020
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
(2-methyl-3-piperazin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 28749270
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane?
The IUPAC name of (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane (CID 170773608) is (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane.
What is the SMILES notation for (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane?
The canonical SMILES for (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane is CC.Cc1c(Cl)cccc1C(=O)N1CCCC1.
What is the InChIKey of (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane?
The InChIKey is GDFSQWPJAJNPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO.C2H6/c1-9-10(5-4-6-11(9)13)12(15)14-7-2-3-8-14;1-2/h4-6H,2-3,7-8H2,1H3;1-2H3.
What are the key properties of (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane?
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane has a molecular weight of 253.77 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane is sourced from PubChem (CID 170773608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).