2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one

C16H24N2O — CID 62062563

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)N2CCC(CN)C2)c1
InChIInChI=1S/C16H24N2O/c1-11-4-5-12(2)15(8-11)16(19)13(3)18-7-6-14(9-17)10-18/h4-5,8,13-14H,6-7,9-10,17H2,1-3H3
InChIKeyGXRDHKIQVDBOHA-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.16
Rot. Bonds4

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one

2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one (PubChem CID 62062563) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one
PubChem CID62062563
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one
SMILESCc1ccc(C)c(C(=O)C(C)N2CCC(CN)C2)c1
InChIInChI=1S/C16H24N2O/c1-11-4-5-12(2)15(8-11)16(19)13(3)18-7-6-14(9-17)10-18/h4-5,8,13-14H,6-7,9-10,17H2,1-3H3
InChIKeyGXRDHKIQVDBOHA-UHFFFAOYSA-N
XLogP2.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60680696
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(2,5-dimethylphenyl)propan-1-one
CID 115560638
1-(2,5-dimethylphenyl)-2-(3-methoxypiperidin-1-yl)propan-1-one
CID 102960650
1-[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 60680101
1-(2,5-dimethylphenyl)-2-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62974335
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
[1-[1-(2,4,6-trimethylphenyl)ethyl]pyrrolidin-3-yl]methanamine
CID 62068815
[1-[1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918135
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
1-[1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]piperidine-3-carboxylic acid
CID 82026423
(2,5-dimethylphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370766
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one (CID 62062563) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one is Cc1ccc(C)c(C(=O)C(C)N2CCC(CN)C2)c1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one?
The InChIKey is GXRDHKIQVDBOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-11-4-5-12(2)15(8-11)16(19)13(3)18-7-6-14(9-17)10-18/h4-5,8,13-14H,6-7,9-10,17H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one?
2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-1-(2,5-dimethylphenyl)propan-1-one is sourced from PubChem (CID 62062563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).