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

C13H17ClN2O — CID 112701263

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC(CN)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-9-6-11(2-3-12(9)14)13(17)16-5-4-10(7-15)8-16/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyPRRKSYIFJUPEIM-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.07
Rot. Bonds2

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

[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone (PubChem CID 112701263) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
PubChem CID112701263
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC(CN)C2)ccc1Cl
InChIInChI=1S/C13H17ClN2O/c1-9-6-11(2-3-12(9)14)13(17)16-5-4-10(7-15)8-16/h2-3,6,10H,4-5,7-8,15H2,1H3
InChIKeyPRRKSYIFJUPEIM-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-(aminomethyl)piperidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701234
[(3R)-3-aminopyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone;hydrochloride
CID 119413588
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
(4-chloro-3-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706030
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
[3-(aminomethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 62875893
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
[3-(aminomethyl)pyrrolidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 62069294

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone (CID 112701263) is [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone is Cc1cc(C(=O)N2CCC(CN)C2)ccc1Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone?
The InChIKey is PRRKSYIFJUPEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-6-11(2-3-12(9)14)13(17)16-5-4-10(7-15)8-16/h2-3,6,10H,4-5,7-8,15H2,1H3.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone?
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-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]-(4-chloro-3-methylphenyl)methanone is sourced from PubChem (CID 112701263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).