1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene

C12H15Cl — CID 124562311

IUPAC1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene
SMILESC[C@H](c1cccc(CCl)c1)C1CC1
InChIInChI=1S/C12H15Cl/c1-9(11-5-6-11)12-4-2-3-10(7-12)8-13/h2-4,7,9,11H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyBMYUSRLJTQSDFQ-VIFPVBQESA-N
MW194.71 g/mol
LogP3.94
Rot. Bonds3

About 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene

1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene (PubChem CID 124562311) has the molecular formula C12H15Cl and a molecular weight of 194.71 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene
PubChem CID124562311
Molecular FormulaC12H15Cl
Molecular Weight194.71 g/mol
Exact Mass194.09
IUPAC Name1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene
SMILESC[C@H](c1cccc(CCl)c1)C1CC1
InChIInChI=1S/C12H15Cl/c1-9(11-5-6-11)12-4-2-3-10(7-12)8-13/h2-4,7,9,11H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyBMYUSRLJTQSDFQ-VIFPVBQESA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.71
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene?
The IUPAC name of 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene (CID 124562311) is 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene?
The canonical SMILES for 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene is C[C@H](c1cccc(CCl)c1)C1CC1.
What is the InChIKey of 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene?
The InChIKey is BMYUSRLJTQSDFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15Cl/c1-9(11-5-6-11)12-4-2-3-10(7-12)8-13/h2-4,7,9,11H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene?
1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene has a molecular weight of 194.71 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[(1S)-1-cyclopropylethyl]benzene is sourced from PubChem (CID 124562311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).