(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one

C16H24N2O — CID 124688404

IUPAC(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1[C@@H](C)CC(=O)N1CCC[C@H]1CN
InChIInChI=1S/C16H24N2O/c1-12-6-3-4-8-15(12)13(2)10-16(19)18-9-5-7-14(18)11-17/h3-4,6,8,13-14H,5,7,9-11,17H2,1-2H3/t13-,14-/m0/s1
InChIKeyWIZSWGCMLWTKGT-KBPBESRZSA-N
MW260.38 g/mol
LogP2.44
Rot. Bonds4

About (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one

(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one (PubChem CID 124688404) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
PubChem CID124688404
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1[C@@H](C)CC(=O)N1CCC[C@H]1CN
InChIInChI=1S/C16H24N2O/c1-12-6-3-4-8-15(12)13(2)10-16(19)18-9-5-7-14(18)11-17/h3-4,6,8,13-14H,5,7,9-11,17H2,1-2H3/t13-,14-/m0/s1
InChIKeyWIZSWGCMLWTKGT-KBPBESRZSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 125146161
(3R)-3-amino-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124700162
(3S)-3-amino-1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 124702264
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
CID 71930972
1-[2-(aminomethyl)pyrrolidin-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 119632680
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119632606
1-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
(3R)-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]butan-1-one
CID 124596058
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
(2S)-1-[3-amino-3-(2-methylphenyl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide;ethane
CID 176681444
(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95349872

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
The IUPAC name of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one (CID 124688404) is (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
The canonical SMILES for (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one is Cc1ccccc1[C@@H](C)CC(=O)N1CCC[C@H]1CN.
What is the InChIKey of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
The InChIKey is WIZSWGCMLWTKGT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-6-3-4-8-15(12)13(2)10-16(19)18-9-5-7-14(18)11-17/h3-4,6,8,13-14H,5,7,9-11,17H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one?
(3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one has a molecular weight of 260.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 124688404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).