4-(3-chloropropyl)-1-methoxy-2-methylbenzene

C11H15ClO — CID 116926643

IUPAC4-(3-chloropropyl)-1-methoxy-2-methylbenzene
SMILESCOc1ccc(CCCCl)cc1C
InChIInChI=1S/C11H15ClO/c1-9-8-10(4-3-7-12)5-6-11(9)13-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMKTYAXVIPSCCRH-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.18
Rot. Bonds4

About 4-(3-chloropropyl)-1-methoxy-2-methylbenzene

4-(3-chloropropyl)-1-methoxy-2-methylbenzene (PubChem CID 116926643) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-(3-chloropropyl)-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Name4-(3-chloropropyl)-1-methoxy-2-methylbenzene
PubChem CID116926643
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-(3-chloropropyl)-1-methoxy-2-methylbenzene
SMILESCOc1ccc(CCCCl)cc1C
InChIInChI=1S/C11H15ClO/c1-9-8-10(4-3-7-12)5-6-11(9)13-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyMKTYAXVIPSCCRH-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842
1-(3-chloropropoxy)-4-(2-methoxyethyl)-2-methylbenzene
CID 155000329
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-N-methylpropan-1-amine
CID 115215695
N-ethyl-3-(4-methoxy-3-methylphenyl)propan-1-amine
CID 98014025
5-(4-methoxy-3-methylphenyl)pentanenitrile
CID 96657164
N-tert-butyl-5-(4-methoxy-3-methylphenyl)pentan-1-amine
CID 65305391
(4-methoxy-3-methylphenyl)methylphosphane
CID 89138390
N-(2-methoxyethyl)-5-(4-methoxy-3-methylphenyl)pentan-1-amine
CID 65305186
N-methoxy-4-(4-methoxy-3-methylphenyl)butanamide
CID 11470409
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
2-amino-5-(4-methoxy-3-methylphenyl)pentanoic acid
CID 112518246
N-(methoxymethyl)-2-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 115258978

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-1-methoxy-2-methylbenzene?
The IUPAC name of 4-(3-chloropropyl)-1-methoxy-2-methylbenzene (CID 116926643) is 4-(3-chloropropyl)-1-methoxy-2-methylbenzene.
What is the SMILES notation for 4-(3-chloropropyl)-1-methoxy-2-methylbenzene?
The canonical SMILES for 4-(3-chloropropyl)-1-methoxy-2-methylbenzene is COc1ccc(CCCCl)cc1C.
What is the InChIKey of 4-(3-chloropropyl)-1-methoxy-2-methylbenzene?
The InChIKey is MKTYAXVIPSCCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-9-8-10(4-3-7-12)5-6-11(9)13-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-(3-chloropropyl)-1-methoxy-2-methylbenzene?
4-(3-chloropropyl)-1-methoxy-2-methylbenzene has a molecular weight of 198.69 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-1-methoxy-2-methylbenzene is sourced from PubChem (CID 116926643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).