1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene

C17H19ClO — CID 79417926

IUPAC1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
SMILESCOc1cccc(CC(CCl)c2cccc(C)c2)c1
InChIInChI=1S/C17H19ClO/c1-13-5-3-7-15(9-13)16(12-18)10-14-6-4-8-17(11-14)19-2/h3-9,11,16H,10,12H2,1-2H3
InChIKeyAAMJNENDLPOOMY-UHFFFAOYSA-N
MW274.79 g/mol
LogP4.57
Rot. Bonds5

About 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene

1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene (PubChem CID 79417926) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
PubChem CID79417926
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
SMILESCOc1cccc(CC(CCl)c2cccc(C)c2)c1
InChIInChI=1S/C17H19ClO/c1-13-5-3-7-15(9-13)16(12-18)10-14-6-4-8-17(11-14)19-2/h3-9,11,16H,10,12H2,1-2H3
InChIKeyAAMJNENDLPOOMY-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.57
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-bromo-4-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]benzene
CID 79434768
1-(1,3-dichloropropan-2-yl)-3-methoxybenzene
CID 70178746
1-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417395
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
(3-methoxyphenyl)methyl-tris(3-methylphenyl)phosphanium
CID 18958181
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
N-ethyl-1-(3-methoxyphenyl)-2-(3-methylphenyl)ethanamine
CID 60797782
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
(1S)-1,2-bis(3-methoxyphenyl)ethanamine
CID 40618709
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-(3-methoxyphenyl)-3-(3-methylphenyl)propan-1-amine
CID 105086643

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene (CID 79417926) is 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene is COc1cccc(CC(CCl)c2cccc(C)c2)c1.
What is the InChIKey of 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene?
The InChIKey is AAMJNENDLPOOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO/c1-13-5-3-7-15(9-13)16(12-18)10-14-6-4-8-17(11-14)19-2/h3-9,11,16H,10,12H2,1-2H3.
What are the key properties of 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene?
1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene has a molecular weight of 274.79 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79417926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).