(1-chloro-3-methoxypropan-2-yl)benzene

C10H13ClO — CID 103985106

IUPAC(1-chloro-3-methoxypropan-2-yl)benzene
SMILESCOCC(CCl)c1ccccc1
InChIInChI=1S/C10H13ClO/c1-12-8-10(7-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyJRXJNBAHWQFXFT-UHFFFAOYSA-N
MW184.67 g/mol
LogP2.66
Rot. Bonds4

About (1-chloro-3-methoxypropan-2-yl)benzene

(1-chloro-3-methoxypropan-2-yl)benzene (PubChem CID 103985106) has the molecular formula C10H13ClO and a molecular weight of 184.67 g/mol. Its IUPAC name is (1-chloro-3-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name(1-chloro-3-methoxypropan-2-yl)benzene
PubChem CID103985106
Molecular FormulaC10H13ClO
Molecular Weight184.67 g/mol
Exact Mass184.07
IUPAC Name(1-chloro-3-methoxypropan-2-yl)benzene
SMILESCOCC(CCl)c1ccccc1
InChIInChI=1S/C10H13ClO/c1-12-8-10(7-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyJRXJNBAHWQFXFT-UHFFFAOYSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1-chloro-3-methoxypropan-2-yl)benzene 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

3-methoxy-2-phenylpropan-1-amine
CID 66968828
[(2S)-3-chloro-2-phenylpropyl]-trimethoxysilane
CID 129406500
CID 162473874
CID 162473874
(1R)-2-(chloromethyl)-3-methoxy-1-phenylpropan-1-ol
CID 140907423
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
1-chloropentan-2-ylbenzene
CID 524326
N-(3-methoxy-2-phenylpropyl)-2-methylpropan-1-amine
CID 103984701
5-methoxy-N,N-dimethyl-4-phenylpentan-1-amine
CID 171986460
3-methoxy-2-phenyl-N-propylpropan-1-amine
CID 103984694
benzene;2-methoxy-1-phenylethanol
CID 174622919
benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
1-methoxypropan-2-ylbenzene;uranium
CID 145056385

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3-methoxypropan-2-yl)benzene?
The IUPAC name of (1-chloro-3-methoxypropan-2-yl)benzene (CID 103985106) is (1-chloro-3-methoxypropan-2-yl)benzene.
What is the SMILES notation for (1-chloro-3-methoxypropan-2-yl)benzene?
The canonical SMILES for (1-chloro-3-methoxypropan-2-yl)benzene is COCC(CCl)c1ccccc1.
What is the InChIKey of (1-chloro-3-methoxypropan-2-yl)benzene?
The InChIKey is JRXJNBAHWQFXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO/c1-12-8-10(7-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of (1-chloro-3-methoxypropan-2-yl)benzene?
(1-chloro-3-methoxypropan-2-yl)benzene has a molecular weight of 184.67 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3-methoxypropan-2-yl)benzene is sourced from PubChem (CID 103985106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).