(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one

C16H25NO — CID 129091921

IUPAC(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
SMILESCC(=O)[C@H](C(C)C)N(C)CCc1ccc(C)cc1
InChIInChI=1S/C16H25NO/c1-12(2)16(14(4)18)17(5)11-10-15-8-6-13(3)7-9-15/h6-9,12,16H,10-11H2,1-5H3/t16-/m0/s1
InChIKeyPLTADPOODUQYBO-INIZCTEOSA-N
MW247.38 g/mol
LogP3.08
Rot. Bonds6

About (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one

(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one (PubChem CID 129091921) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
PubChem CID129091921
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
SMILESCC(=O)[C@H](C(C)C)N(C)CCc1ccc(C)cc1
InChIInChI=1S/C16H25NO/c1-12(2)16(14(4)18)17(5)11-10-15-8-6-13(3)7-9-15/h6-9,12,16H,10-11H2,1-5H3/t16-/m0/s1
InChIKeyPLTADPOODUQYBO-INIZCTEOSA-N
XLogP3.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate
CID 118475732
2-cyano-N,3-dimethyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115188667
3-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]butanehydrazide
CID 55213835
benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
CID 126567137
3-amino-4-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoic acid
CID 115241858
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
3-methyl-2-[methyl-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]amino]butanoic acid
CID 123377624
2-amino-3-hydroxy-N-methyl-N-[2-(4-methylphenyl)ethyl]propanamide
CID 115180130
1-cyano-N-methyl-N-[2-(4-methylphenyl)ethyl]formamide
CID 115172601
[3-methyl-1-[2-(4-methylphenyl)ethylamino]-1-oxobutan-2-yl]-propylcarbamic acid
CID 174223212
1-[[methyl-[2-(4-methylphenyl)ethyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115243117
methyl 2-[methyl-[2-(4-methylphenyl)ethyl]amino]-2-oxoacetate
CID 115142592

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one?
The IUPAC name of (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one (CID 129091921) is (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one.
What is the SMILES notation for (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one?
The canonical SMILES for (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one is CC(=O)[C@H](C(C)C)N(C)CCc1ccc(C)cc1.
What is the InChIKey of (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one?
The InChIKey is PLTADPOODUQYBO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)16(14(4)18)17(5)11-10-15-8-6-13(3)7-9-15/h6-9,12,16H,10-11H2,1-5H3/t16-/m0/s1.
What are the key properties of (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one?
(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one has a molecular weight of 247.38 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one is sourced from PubChem (CID 129091921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).