2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene

C12H17ClO3 — CID 168916552

IUPAC2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(C)CCl)c(OC)c1
InChIInChI=1S/C12H17ClO3/c1-8(7-13)12-10(15-3)5-9(14-2)6-11(12)16-4/h5-6,8H,7H2,1-4H3
InChIKeyBFMPXHFZULKPLZ-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.05
Rot. Bonds5

About 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene

2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene (PubChem CID 168916552) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
PubChem CID168916552
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(C)CCl)c(OC)c1
InChIInChI=1S/C12H17ClO3/c1-8(7-13)12-10(15-3)5-9(14-2)6-11(12)16-4/h5-6,8H,7H2,1-4H3
InChIKeyBFMPXHFZULKPLZ-UHFFFAOYSA-N
XLogP3.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4,6-trimethoxyphenyl)butanoic acid
CID 112513775
2-chloro-1-(2,4-dimethoxy-6-methylphenyl)-N-methylethanamine
CID 116952676
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
N-methyl-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 43483000
N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 116914648
2-[bis(2,4-dimethoxy-6-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 91355849
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
2-methyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116933123
hydrazinyl-(2,4,6-trimethoxyphenyl)methanamine
CID 116947477
3-chloro-1-(2,4-dimethoxy-6-methylphenyl)propan-1-amine
CID 116937769
N,3-dimethyl-1-(2,4,6-trimethoxyphenyl)pentan-1-amine
CID 114874234
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)ethanamine
CID 82759020

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene?
The IUPAC name of 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene (CID 168916552) is 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(C)CCl)c(OC)c1.
What is the InChIKey of 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene?
The InChIKey is BFMPXHFZULKPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-8(7-13)12-10(15-3)5-9(14-2)6-11(12)16-4/h5-6,8H,7H2,1-4H3.
What are the key properties of 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene?
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene has a molecular weight of 244.72 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene is sourced from PubChem (CID 168916552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).