[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone

C13H17ClN2O — CID 81323048

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C13H17ClN2O/c1-9-4-11(6-12(14)5-9)13(17)16-3-2-10(7-15)8-16/h4-6,10H,2-3,7-8,15H2,1H3
InChIKeyJCJKSTGKHDUYNY-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.07
Rot. Bonds2

About [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone

[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone (PubChem CID 81323048) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
PubChem CID81323048
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCC(CN)C2)c1
InChIInChI=1S/C13H17ClN2O/c1-9-4-11(6-12(14)5-9)13(17)16-3-2-10(7-15)8-16/h4-6,10H,2-3,7-8,15H2,1H3
InChIKeyJCJKSTGKHDUYNY-UHFFFAOYSA-N
XLogP2.07
TPSA46.33 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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-chloro-5-methylphenyl)-[(3R)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124592867
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[3-(aminomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone;hydrochloride
CID 119464798
N-[4-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dichlorobenzamide
CID 119483979
(4-bromopiperidin-1-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324253
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81316588
(3-bromo-5-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 103826985
5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
CID 119486602
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone (CID 81323048) is [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2CCC(CN)C2)c1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
The InChIKey is JCJKSTGKHDUYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-4-11(6-12(14)5-9)13(17)16-3-2-10(7-15)8-16/h4-6,10H,2-3,7-8,15H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone has a molecular weight of 252.74 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 81323048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).