1-butan-2-yl-3-ethylbenzene

C12H18 — CID 528681

IUPAC1-butan-2-yl-3-ethylbenzene
SMILESCCc1cccc(C(C)CC)c1
InChIInChI=1S/C12H18/c1-4-10(3)12-8-6-7-11(5-2)9-12/h6-10H,4-5H2,1-3H3
InChIKeyKTCNWORLNAKRDZ-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.76
Rot. Bonds3

About 1-butan-2-yl-3-ethylbenzene

1-butan-2-yl-3-ethylbenzene (PubChem CID 528681) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethylbenzene.

Molecular Properties

Compound Name1-butan-2-yl-3-ethylbenzene
PubChem CID528681
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name1-butan-2-yl-3-ethylbenzene
SMILESCCc1cccc(C(C)CC)c1
InChIInChI=1S/C12H18/c1-4-10(3)12-8-6-7-11(5-2)9-12/h6-10H,4-5H2,1-3H3
InChIKeyKTCNWORLNAKRDZ-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-butan-2-yl-3-ethylbenzene 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-ethyl-3-(1-phenylpropan-2-yl)benzene
CID 91139007
1-benzyl-3-butan-2-ylbenzene
CID 15748559
2-(3-ethylphenyl)-N-methylpropan-1-amine
CID 105425624
(1R)-1-(3-ethylphenyl)ethanamine
CID 55277637
1-decan-2-yl-3-ethylbenzene
CID 123801933
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
5-(3-ethylphenyl)hexane-1,1-diol
CID 142091114
2-ethyl-1-(3-ethylphenyl)butan-1-amine
CID 105018813
1-[(2R)-butan-2-yl]-3-[2-(4-methoxyphenyl)propyl]benzene
CID 155096208
CID 177025702
CID 177025702
1-(3-ethylphenyl)-2,3-dimethylbutan-1-amine
CID 105018856
3-[4-(3-ethylphenyl)hexan-2-yl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 171601669

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethylbenzene?
The IUPAC name of 1-butan-2-yl-3-ethylbenzene (CID 528681) is 1-butan-2-yl-3-ethylbenzene.
What is the SMILES notation for 1-butan-2-yl-3-ethylbenzene?
The canonical SMILES for 1-butan-2-yl-3-ethylbenzene is CCc1cccc(C(C)CC)c1.
What is the InChIKey of 1-butan-2-yl-3-ethylbenzene?
The InChIKey is KTCNWORLNAKRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-4-10(3)12-8-6-7-11(5-2)9-12/h6-10H,4-5H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-ethylbenzene?
1-butan-2-yl-3-ethylbenzene has a molecular weight of 162.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethylbenzene is sourced from PubChem (CID 528681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).