1-(1-chloropropyl)-4-propylbenzene

C12H17Cl — CID 63432383

IUPAC1-(1-chloropropyl)-4-propylbenzene
SMILESCCCc1ccc(C(Cl)CC)cc1
InChIInChI=1S/C12H17Cl/c1-3-5-10-6-8-11(9-7-10)12(13)4-2/h6-9,12H,3-5H2,1-2H3
InChIKeyZQDDTCDDZJJMQG-UHFFFAOYSA-N
MW196.72 g/mol
LogP4.33
Rot. Bonds4

About 1-(1-chloropropyl)-4-propylbenzene

1-(1-chloropropyl)-4-propylbenzene (PubChem CID 63432383) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-(1-chloropropyl)-4-propylbenzene.

Molecular Properties

Compound Name1-(1-chloropropyl)-4-propylbenzene
PubChem CID63432383
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-(1-chloropropyl)-4-propylbenzene
SMILESCCCc1ccc(C(Cl)CC)cc1
InChIInChI=1S/C12H17Cl/c1-3-5-10-6-8-11(9-7-10)12(13)4-2/h6-9,12H,3-5H2,1-2H3
InChIKeyZQDDTCDDZJJMQG-UHFFFAOYSA-N
XLogP4.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(1-chloropropyl)-4-propylbenzene 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-(1-chloroheptyl)-4-propylbenzene
CID 114753506
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
1-[chloro-(4-propan-2-ylphenyl)methyl]-4-propylbenzene
CID 63432561
1,2-bis(4-propylphenyl)ethane-1,2-dithiol
CID 101102622
N-[2-chloro-2-(4-propylphenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 82215634
(1S)-1-(4-propylphenyl)ethanamine
CID 7047688
1-[chloro-(2-methylcyclopropyl)methyl]-4-propylbenzene
CID 63432112
1-butyl-4-(1-chloro-3-methylbutyl)benzene
CID 63431905
3-methyl-1-(4-propylphenyl)pentan-1-ol
CID 114875906
1-[chloro(cyclohexyl)methyl]-4-propylbenzene
CID 63432346
2,2-dimethyl-1-(4-propylphenyl)propan-1-amine
CID 43198125
1-bromo-4-chloro-2-[chloro-(4-propylphenyl)methyl]benzene
CID 114027818

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloropropyl)-4-propylbenzene?
The IUPAC name of 1-(1-chloropropyl)-4-propylbenzene (CID 63432383) is 1-(1-chloropropyl)-4-propylbenzene.
What is the SMILES notation for 1-(1-chloropropyl)-4-propylbenzene?
The canonical SMILES for 1-(1-chloropropyl)-4-propylbenzene is CCCc1ccc(C(Cl)CC)cc1.
What is the InChIKey of 1-(1-chloropropyl)-4-propylbenzene?
The InChIKey is ZQDDTCDDZJJMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-3-5-10-6-8-11(9-7-10)12(13)4-2/h6-9,12H,3-5H2,1-2H3.
What are the key properties of 1-(1-chloropropyl)-4-propylbenzene?
1-(1-chloropropyl)-4-propylbenzene has a molecular weight of 196.72 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropropyl)-4-propylbenzene is sourced from PubChem (CID 63432383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).