(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one

C12H17NO — CID 58858482

IUPAC(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
SMILESCN[C@H](Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H17NO/c1-9-4-6-11(7-5-9)8-12(13-3)10(2)14/h4-7,12-13H,8H2,1-3H3/t12-/m1/s1
InChIKeyOHCVWABUGCMQDS-GFCCVEGCSA-N
MW191.27 g/mol
LogP1.71
Rot. Bonds4

About (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one

(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one (PubChem CID 58858482) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
PubChem CID58858482
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
SMILESCN[C@H](Cc1ccc(C)cc1)C(C)=O
InChIInChI=1S/C12H17NO/c1-9-4-6-11(7-5-9)8-12(13-3)10(2)14/h4-7,12-13H,8H2,1-3H3/t12-/m1/s1
InChIKeyOHCVWABUGCMQDS-GFCCVEGCSA-N
XLogP1.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one?
The IUPAC name of (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one (CID 58858482) is (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one is CN[C@H](Cc1ccc(C)cc1)C(C)=O.
What is the InChIKey of (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one?
The InChIKey is OHCVWABUGCMQDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-4-6-11(7-5-9)8-12(13-3)10(2)14/h4-7,12-13H,8H2,1-3H3/t12-/m1/s1.
What are the key properties of (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one?
(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 58858482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).