(3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one

C16H21NO — CID 158197263

IUPAC(3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one
SMILESCN[C@@](C)(CC1=CCc2cc(C)ccc21)C(C)=O
InChIInChI=1S/C16H21NO/c1-11-5-8-15-13(9-11)6-7-14(15)10-16(3,17-4)12(2)18/h5,7-9,17H,6,10H2,1-4H3/t16-/m0/s1
InChIKeyPTMMODWZXHOAIS-INIZCTEOSA-N
MW243.35 g/mol
LogP2.89
Rot. Bonds4

About (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one

(3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one (PubChem CID 158197263) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one
PubChem CID158197263
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one
SMILESCN[C@@](C)(CC1=CCc2cc(C)ccc21)C(C)=O
InChIInChI=1S/C16H21NO/c1-11-5-8-15-13(9-11)6-7-14(15)10-16(3,17-4)12(2)18/h5,7-9,17H,6,10H2,1-4H3/t16-/m0/s1
InChIKeyPTMMODWZXHOAIS-INIZCTEOSA-N
XLogP2.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one?
The IUPAC name of (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one (CID 158197263) is (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one is CN[C@@](C)(CC1=CCc2cc(C)ccc21)C(C)=O.
What is the InChIKey of (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one?
The InChIKey is PTMMODWZXHOAIS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO/c1-11-5-8-15-13(9-11)6-7-14(15)10-16(3,17-4)12(2)18/h5,7-9,17H,6,10H2,1-4H3/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one?
(3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one has a molecular weight of 243.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3-(methylamino)-4-(5-methyl-3H-inden-1-yl)butan-2-one is sourced from PubChem (CID 158197263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).