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

C15H19NO — CID 163952555

IUPAC(3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one
SMILESCN[C@@H](CC1=CCc2c(C)cccc21)C(C)=O
InChIInChI=1S/C15H19NO/c1-10-5-4-6-14-12(7-8-13(10)14)9-15(16-3)11(2)17/h4-7,15-16H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyDBTCEAGJDUQIMP-HNNXBMFYSA-N
MW229.32 g/mol
LogP2.50
Rot. Bonds4

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

(3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one (PubChem CID 163952555) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one
PubChem CID163952555
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name(3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one
SMILESCN[C@@H](CC1=CCc2c(C)cccc21)C(C)=O
InChIInChI=1S/C15H19NO/c1-10-5-4-6-14-12(7-8-13(10)14)9-15(16-3)11(2)17/h4-7,15-16H,8-9H2,1-3H3/t15-/m0/s1
InChIKeyDBTCEAGJDUQIMP-HNNXBMFYSA-N
XLogP2.50
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
3-[[3-[(3,4-diethylphenyl)methyl]phenyl]methyl]-7-methyl-1H-indene
CID 123849825
ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
CID 157471590
(3S)-4-(9H-fluoren-2-yl)-3-(methylamino)butan-2-one
CID 58904352
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 76637468
(3S)-4-[2-(2-chlorophenyl)-3,4-dihydropyridin-5-yl]-3-(methylamino)butan-2-one
CID 71147963
3-tert-butyl-7-methyl-1H-indene
CID 159200998
3-(4-acetylphenyl)-2-[[4-[2-(methylamino)-3-oxobutyl]phenyl]methylamino]propanoic acid
CID 174252125
1-hydroxycyclopropane-1-carbaldehyde;3-(methylamino)-4-phenylbutan-2-one
CID 176961743
(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one
CID 158587463
adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane
CID 160880961

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one?
The IUPAC name of (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one (CID 163952555) is (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one.
What is the SMILES notation for (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one?
The canonical SMILES for (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one is CN[C@@H](CC1=CCc2c(C)cccc21)C(C)=O.
What is the InChIKey of (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one?
The InChIKey is DBTCEAGJDUQIMP-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19NO/c1-10-5-4-6-14-12(7-8-13(10)14)9-15(16-3)11(2)17/h4-7,15-16H,8-9H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one?
(3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one has a molecular weight of 229.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-(4-methyl-3H-inden-1-yl)butan-2-one is sourced from PubChem (CID 163952555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).