1-(3-chloropropyl)-4-methylbenzene

C10H13Cl — CID 12932085

IUPAC1-(3-chloropropyl)-4-methylbenzene
SMILESCc1ccc(CCCCl)cc1
InChIInChI=1S/C10H13Cl/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyKNCOKAKPDUMOOO-UHFFFAOYSA-N
MW168.67 g/mol
LogP3.17
Rot. Bonds3

About 1-(3-chloropropyl)-4-methylbenzene

1-(3-chloropropyl)-4-methylbenzene (PubChem CID 12932085) has the molecular formula C10H13Cl and a molecular weight of 168.67 g/mol. Its IUPAC name is 1-(3-chloropropyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-4-methylbenzene
PubChem CID12932085
Molecular FormulaC10H13Cl
Molecular Weight168.67 g/mol
Exact Mass168.07
IUPAC Name1-(3-chloropropyl)-4-methylbenzene
SMILESCc1ccc(CCCCl)cc1
InChIInChI=1S/C10H13Cl/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKeyKNCOKAKPDUMOOO-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.67
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(6-chlorohexyl)-4-methylbenzene;ethane
CID 144525982
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole
CID 62505329
1-(3-iodopropyl)-4-methylbenzene
CID 18402542
4-(3-chloropropyl)aniline
CID 11805171
1-methyl-4-octylbenzene
CID 11052746
CID 70388398
CID 70388398
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
1-butoxy-4-[4-(3-chloropropyl)phenyl]benzene
CID 19789115
1-(2-chloroethyl)-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 159659328
1-methyl-4-(3-propan-2-ylsulfanylpropyl)benzene
CID 177208005

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-4-methylbenzene?
The IUPAC name of 1-(3-chloropropyl)-4-methylbenzene (CID 12932085) is 1-(3-chloropropyl)-4-methylbenzene.
What is the SMILES notation for 1-(3-chloropropyl)-4-methylbenzene?
The canonical SMILES for 1-(3-chloropropyl)-4-methylbenzene is Cc1ccc(CCCCl)cc1.
What is the InChIKey of 1-(3-chloropropyl)-4-methylbenzene?
The InChIKey is KNCOKAKPDUMOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl/c1-9-4-6-10(7-5-9)3-2-8-11/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-4-methylbenzene?
1-(3-chloropropyl)-4-methylbenzene has a molecular weight of 168.67 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-4-methylbenzene is sourced from PubChem (CID 12932085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).