1-(1,3-dichloropropan-2-yl)-3-methoxybenzene

C10H12Cl2O — CID 70178746

IUPAC1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
SMILESCOc1cccc(C(CCl)CCl)c1
InChIInChI=1S/C10H12Cl2O/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,9H,6-7H2,1H3
InChIKeyJCLNIBIEEWKBGB-UHFFFAOYSA-N
MW219.11 g/mol
LogP3.26
Rot. Bonds4

About 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene

1-(1,3-dichloropropan-2-yl)-3-methoxybenzene (PubChem CID 70178746) has the molecular formula C10H12Cl2O and a molecular weight of 219.11 g/mol. Its IUPAC name is 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
PubChem CID70178746
Molecular FormulaC10H12Cl2O
Molecular Weight219.11 g/mol
Exact Mass218.03
IUPAC Name1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
SMILESCOc1cccc(C(CCl)CCl)c1
InChIInChI=1S/C10H12Cl2O/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,9H,6-7H2,1H3
InChIKeyJCLNIBIEEWKBGB-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417926
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
2-chloro-N,N-diethyl-1-(3-methoxyphenyl)ethanamine
CID 112508549
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418
1-methoxy-3-[1-[2-(3-methoxyphenyl)-3-methylbutoxy]-3-methylbutan-2-yl]benzene
CID 174421855
4-amino-2-(3-methoxyphenyl)butan-1-ol
CID 115020276
(3S)-3-(3-methoxyphenyl)pentanal
CID 118647969
3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 116907619
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
1-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
CID 79434768
2-(3-methoxyphenyl)propane-1-thiol
CID 20523012
3-(3-methoxyphenyl)-5-methylhexan-1-ol
CID 112507986

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene?
The IUPAC name of 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene (CID 70178746) is 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene.
What is the SMILES notation for 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene?
The canonical SMILES for 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene is COc1cccc(C(CCl)CCl)c1.
What is the InChIKey of 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene?
The InChIKey is JCLNIBIEEWKBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O/c1-13-10-4-2-3-8(5-10)9(6-11)7-12/h2-5,9H,6-7H2,1H3.
What are the key properties of 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene?
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene has a molecular weight of 219.11 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dichloropropan-2-yl)-3-methoxybenzene is sourced from PubChem (CID 70178746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).