1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene

C21H28 — CID 142540092

IUPAC1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene
SMILESCCc1cccc(CC[C@H](C)c2ccc(C)c(C)c2)c1C
InChIInChI=1S/C21H28/c1-6-19-8-7-9-20(18(19)5)12-11-16(3)21-13-10-15(2)17(4)14-21/h7-10,13-14,16H,6,11-12H2,1-5H3/t16-/m0/s1
InChIKeyCMXXPTSEKYSWPL-INIZCTEOSA-N
MW280.46 g/mol
LogP5.91
Rot. Bonds5

About 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene

1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene (PubChem CID 142540092) has the molecular formula C21H28 and a molecular weight of 280.46 g/mol. Its IUPAC name is 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene.

Molecular Properties

Compound Name1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene
PubChem CID142540092
Molecular FormulaC21H28
Molecular Weight280.46 g/mol
Exact Mass280.22
IUPAC Name1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene
SMILESCCc1cccc(CC[C@H](C)c2ccc(C)c(C)c2)c1C
InChIInChI=1S/C21H28/c1-6-19-8-7-9-20(18(19)5)12-11-16(3)21-13-10-15(2)17(4)14-21/h7-10,13-14,16H,6,11-12H2,1-5H3/t16-/m0/s1
InChIKeyCMXXPTSEKYSWPL-INIZCTEOSA-N
XLogP5.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-4-[(2S)-4-(2-methyl-3-prop-1-en-2-ylphenyl)butan-2-yl]benzene
CID 142540291
4-[4-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;ethene
CID 144549568
3-(3-ethyl-4-methylphenyl)butan-1-amine
CID 117282743
1-(3,4-dimethylphenyl)-N-[(2-ethylphenyl)methyl]ethanamine
CID 64683038
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823
1-(3-naphthalen-2-ylbutyl)naphthalene
CID 173247348
1,2-dimethyl-3-(3-methylbutyl)benzene
CID 86189898
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
1-[1-(3,4-dimethylphenyl)ethyl]-2,3-dimethylbenzene;ethane
CID 141181995
1-(3-ethyl-2-methylphenyl)propan-2-amine
CID 134425754
2-(3,4-dimethylphenyl)octane-4,5-diol
CID 83927974
[(1S)-1-(3,4-dimethylphenyl)propyl]azanium
CID 7176018

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene?
The IUPAC name of 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene (CID 142540092) is 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene.
What is the SMILES notation for 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene?
The canonical SMILES for 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene is CCc1cccc(CC[C@H](C)c2ccc(C)c(C)c2)c1C.
What is the InChIKey of 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene?
The InChIKey is CMXXPTSEKYSWPL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28/c1-6-19-8-7-9-20(18(19)5)12-11-16(3)21-13-10-15(2)17(4)14-21/h7-10,13-14,16H,6,11-12H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene?
1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene has a molecular weight of 280.46 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3,4-dimethylphenyl)butyl]-3-ethyl-2-methylbenzene is sourced from PubChem (CID 142540092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).