1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene

C15H21ClO — CID 106931346

IUPAC1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)COCC1CC1
InChIInChI=1S/C15H21ClO/c1-12-4-2-3-5-15(12)8-14(9-16)11-17-10-13-6-7-13/h2-5,13-14H,6-11H2,1H3
InChIKeyFBFNHPFWKKZFDX-UHFFFAOYSA-N
MW252.78 g/mol
LogP3.82
Rot. Bonds7

About 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene

1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene (PubChem CID 106931346) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene
PubChem CID106931346
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene
SMILESCc1ccccc1CC(CCl)COCC1CC1
InChIInChI=1S/C15H21ClO/c1-12-4-2-3-5-15(12)8-14(9-16)11-17-10-13-6-7-13/h2-5,13-14H,6-11H2,1H3
InChIKeyFBFNHPFWKKZFDX-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene 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

2-(cyclopropylmethoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 106930572
2-(cyclopropylmethoxymethyl)-N-ethyl-3-(2-methylphenyl)propan-1-amine
CID 106930678
2-[(2-bromophenyl)methyl]-3-(cyclopropylmethoxy)propan-1-amine
CID 106930574
1-chloro-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049897
1-bromo-2-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66049032
1-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2-methylbenzene
CID 66034591
2-(ethoxymethyl)-3-(2-methylphenyl)propan-1-amine
CID 103984194
1-[2-(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]-2-methylbenzene
CID 66048153
1-(2-chloro-2-cyclopropylethyl)-2-methylbenzene
CID 63015916
1-[2-(chloromethyl)-3-ethoxypropyl]-2-methoxybenzene
CID 103985134
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]thiophene
CID 66049250

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene?
The IUPAC name of 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene (CID 106931346) is 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene is Cc1ccccc1CC(CCl)COCC1CC1.
What is the InChIKey of 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene?
The InChIKey is FBFNHPFWKKZFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-12-4-2-3-5-15(12)8-14(9-16)11-17-10-13-6-7-13/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene?
1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene has a molecular weight of 252.78 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-(cyclopropylmethoxy)propyl]-2-methylbenzene is sourced from PubChem (CID 106931346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).