1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene

C15H21ClO — CID 103434392

IUPAC1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene
SMILESCOc1c(CCC(Cl)C2CC2)ccc(C)c1C
InChIInChI=1S/C15H21ClO/c1-10-4-5-13(15(17-3)11(10)2)8-9-14(16)12-6-7-12/h4-5,12,14H,6-9H2,1-3H3
InChIKeySNEJEUOBSNQRCC-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.26
Rot. Bonds5

About 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene

1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene (PubChem CID 103434392) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene.

Molecular Properties

Compound Name1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene
PubChem CID103434392
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene
SMILESCOc1c(CCC(Cl)C2CC2)ccc(C)c1C
InChIInChI=1S/C15H21ClO/c1-10-4-5-13(15(17-3)11(10)2)8-9-14(16)12-6-7-12/h4-5,12,14H,6-9H2,1-3H3
InChIKeySNEJEUOBSNQRCC-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene?
The IUPAC name of 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene (CID 103434392) is 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene.
What is the SMILES notation for 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene?
The canonical SMILES for 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene is COc1c(CCC(Cl)C2CC2)ccc(C)c1C.
What is the InChIKey of 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene?
The InChIKey is SNEJEUOBSNQRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-10-4-5-13(15(17-3)11(10)2)8-9-14(16)12-6-7-12/h4-5,12,14H,6-9H2,1-3H3.
What are the key properties of 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene?
1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene has a molecular weight of 252.78 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-3-cyclopropylpropyl)-2-methoxy-3,4-dimethylbenzene is sourced from PubChem (CID 103434392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).