1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene

C16H17ClO — CID 150862192

IUPAC1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene
SMILESCCc1c(OC)cccc1C(Cl)c1ccccc1
InChIInChI=1S/C16H17ClO/c1-3-13-14(10-7-11-15(13)18-2)16(17)12-8-5-4-6-9-12/h4-11,16H,3H2,1-2H3
InChIKeyKSGSEIXSOSKJAR-UHFFFAOYSA-N
MW260.76 g/mol
LogP4.59
Rot. Bonds4

About 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene

1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene (PubChem CID 150862192) has the molecular formula C16H17ClO and a molecular weight of 260.76 g/mol. Its IUPAC name is 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene.

Molecular Properties

Compound Name1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene
PubChem CID150862192
Molecular FormulaC16H17ClO
Molecular Weight260.76 g/mol
Exact Mass260.10
IUPAC Name1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene
SMILESCCc1c(OC)cccc1C(Cl)c1ccccc1
InChIInChI=1S/C16H17ClO/c1-3-13-14(10-7-11-15(13)18-2)16(17)12-8-5-4-6-9-12/h4-11,16H,3H2,1-2H3
InChIKeyKSGSEIXSOSKJAR-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 54.59
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-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
1-[chloro(phenyl)methyl]-2,4,5-trimethoxybenzene
CID 61083307
2-[chloro(phenyl)methyl]-1,4-dimethoxybenzene
CID 61083516
2-(2,2-diphenylethyl)-1,3-dimethoxybenzene
CID 57308610
1-[(R)-chloro(phenyl)methyl]-2-ethylbenzene
CID 124596651
2-amino-2-(2-ethyl-3-methoxyphenyl)ethanol
CID 55269244
1-ethoxy-2-ethyl-3-methoxybenzene
CID 155116289
1-[chloro(phenyl)methyl]-2-[(4-methoxyphenyl)methoxy]benzene
CID 168831810
N-[(2-methoxyphenyl)-phenylmethyl]ethanamine
CID 43489120
1-(2-fluoro-3-methoxyphenyl)-2-phenylbutan-1-ol
CID 115828571
1-[chloro-(2-ethoxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63435434
(2R)-2-[1-(2-methoxyphenyl)propylamino]-2-phenylethanol
CID 103788814

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene?
The IUPAC name of 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene (CID 150862192) is 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene.
What is the SMILES notation for 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene?
The canonical SMILES for 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene is CCc1c(OC)cccc1C(Cl)c1ccccc1.
What is the InChIKey of 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene?
The InChIKey is KSGSEIXSOSKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO/c1-3-13-14(10-7-11-15(13)18-2)16(17)12-8-5-4-6-9-12/h4-11,16H,3H2,1-2H3.
What are the key properties of 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene?
1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene has a molecular weight of 260.76 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(phenyl)methyl]-2-ethyl-3-methoxybenzene is sourced from PubChem (CID 150862192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).