1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride

C16H27Cl2N3O — CID 154884834

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride
SMILESCc1ccc(NC(C)(C)C(=O)N2CCC(CN)C2)cc1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-12-4-6-14(7-5-12)18-16(2,3)15(20)19-9-8-13(10-17)11-19;;/h4-7,13,18H,8-11,17H2,1-3H3;2*1H
InChIKeyYAKMNGOCFHKCKP-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.84
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride (PubChem CID 154884834) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride
PubChem CID154884834
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride
SMILESCc1ccc(NC(C)(C)C(=O)N2CCC(CN)C2)cc1.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-12-4-6-14(7-5-12)18-16(2,3)15(20)19-9-8-13(10-17)11-19;;/h4-7,13,18H,8-11,17H2,1-3H3;2*1H
InChIKeyYAKMNGOCFHKCKP-UHFFFAOYSA-N
XLogP2.84
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 71751710
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone;hydrochloride
CID 119483775
3-(2-aminoethyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 114802216
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethyl-2-phenylbutan-1-one;hydrochloride
CID 119484757
2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 119539241
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119483382
3-(aminomethyl)-N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 82508766
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,2,3,3-tetrafluoropropan-1-one;hydrochloride
CID 119484770
(3S,6R)-6-acetamido-1-[2-methyl-2-(4-methylanilino)propanoyl]azepane-3-carboxylic acid
CID 170503653
1-[3-(aminomethyl)pyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 119484473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride (CID 154884834) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride is Cc1ccc(NC(C)(C)C(=O)N2CCC(CN)C2)cc1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride?
The InChIKey is YAKMNGOCFHKCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-12-4-6-14(7-5-12)18-16(2,3)15(20)19-9-8-13(10-17)11-19;;/h4-7,13,18H,8-11,17H2,1-3H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-2-(4-methylanilino)propan-1-one;dihydrochloride is sourced from PubChem (CID 154884834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).