(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one

C13H18N2O — CID 150668199

IUPAC(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C[C@H](N)C(=O)N2CCC2)cc1
InChIInChI=1S/C13H18N2O/c1-10-3-5-11(6-4-10)9-12(14)13(16)15-7-2-8-15/h3-6,12H,2,7-9,14H2,1H3/t12-/m0/s1
InChIKeyJFIAJSJMOVSBFV-LBPRGKRZSA-N
MW218.30 g/mol
LogP1.10
Rot. Bonds3

About (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one

(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one (PubChem CID 150668199) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
PubChem CID150668199
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C[C@H](N)C(=O)N2CCC2)cc1
InChIInChI=1S/C13H18N2O/c1-10-3-5-11(6-4-10)9-12(14)13(16)15-7-2-8-15/h3-6,12H,2,7-9,14H2,1H3/t12-/m0/s1
InChIKeyJFIAJSJMOVSBFV-LBPRGKRZSA-N
XLogP1.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 59968912
2-amino-3-(4-ethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851361
2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 76891869
(2R)-2-amino-3-(4-iodophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 58648589
(2S)-2-amino-1-(azocan-1-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 61148035
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
acetonitrile;(2S)-2-amino-3-(4-fluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904143
4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)benzonitrile;hydrochloride
CID 19703184
(2R)-2-amino-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one;methane
CID 142913175
2-amino-3-[4-[[methyl(propyl)amino]methyl]phenyl]-1-pyrrolidin-1-ylpropan-1-one
CID 21070228
2-amino-3-(4-imidazolidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 23002640
2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one?
The IUPAC name of (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one (CID 150668199) is (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one is Cc1ccc(C[C@H](N)C(=O)N2CCC2)cc1.
What is the InChIKey of (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one?
The InChIKey is JFIAJSJMOVSBFV-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-3-5-11(6-4-10)9-12(14)13(16)15-7-2-8-15/h3-6,12H,2,7-9,14H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one?
(2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(azetidin-1-yl)-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 150668199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).