(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

C13H17ClN2O — CID 112701154

IUPAC(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(Cl)c(C)c2)C1
InChIInChI=1S/C13H17ClN2O/c1-9-7-10(3-4-12(9)14)13(17)16-6-5-11(8-16)15-2/h3-4,7,11,15H,5-6,8H2,1-2H3
InChIKeySNCUHYOUIKMXBW-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.08
Rot. Bonds2

About (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone

(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 112701154) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID112701154
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCNC1CCN(C(=O)c2ccc(Cl)c(C)c2)C1
InChIInChI=1S/C13H17ClN2O/c1-9-7-10(3-4-12(9)14)13(17)16-6-5-11(8-16)15-2/h3-4,7,11,15H,5-6,8H2,1-2H3
InChIKeySNCUHYOUIKMXBW-UHFFFAOYSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
(3-chloro-4-iodophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 103805114
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
[3-(methylamino)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 81467156
(3,4-dichlorophenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559758
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
(4-chloro-3-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 113397126
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 106753716
(2,5-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413676
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 176731312
(4-bromophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81466873

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 112701154) is (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(Cl)c(C)c2)C1.
What is the InChIKey of (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is SNCUHYOUIKMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-7-10(3-4-12(9)14)13(17)16-6-5-11(8-16)15-2/h3-4,7,11,15H,5-6,8H2,1-2H3.
What are the key properties of (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 252.74 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 112701154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).