1-chloro-3-methoxy-2-pentylbenzene

C12H17ClO — CID 173336348

IUPAC1-chloro-3-methoxy-2-pentylbenzene
SMILESCCCCCc1c(Cl)cccc1OC
InChIInChI=1S/C12H17ClO/c1-3-4-5-7-10-11(13)8-6-9-12(10)14-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyKIHDUFSWVYCENO-UHFFFAOYSA-N
MW212.72 g/mol
LogP4.08
Rot. Bonds5

About 1-chloro-3-methoxy-2-pentylbenzene

1-chloro-3-methoxy-2-pentylbenzene (PubChem CID 173336348) has the molecular formula C12H17ClO and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-chloro-3-methoxy-2-pentylbenzene.

Molecular Properties

Compound Name1-chloro-3-methoxy-2-pentylbenzene
PubChem CID173336348
Molecular FormulaC12H17ClO
Molecular Weight212.72 g/mol
Exact Mass212.10
IUPAC Name1-chloro-3-methoxy-2-pentylbenzene
SMILESCCCCCc1c(Cl)cccc1OC
InChIInChI=1S/C12H17ClO/c1-3-4-5-7-10-11(13)8-6-9-12(10)14-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyKIHDUFSWVYCENO-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 166753940
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2-butyl-1,3-dimethoxybenzene
CID 524840
2-(2-chloro-6-methoxyphenyl)-N-methylethanamine
CID 84669164
ethyl 3-(2-chloro-6-methoxyphenyl)propanoate
CID 134632461
3-chloro-2-heptylphenol
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2-[2-chloro-6-(2-methoxyphenoxy)phenyl]ethanamine
CID 55238568
2-(2-chloro-6-decoxyphenyl)ethanamine
CID 114321578
2-butoxyethyl 2-(2-chloro-6-methoxyphenyl)acetate
CID 99800490
1-chloro-2-pentyl-3-propan-2-ylbenzene
CID 173336336
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
2-[2-chloro-6-(2-methoxy-4-methylphenoxy)phenyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methoxy-2-pentylbenzene?
The IUPAC name of 1-chloro-3-methoxy-2-pentylbenzene (CID 173336348) is 1-chloro-3-methoxy-2-pentylbenzene.
What is the SMILES notation for 1-chloro-3-methoxy-2-pentylbenzene?
The canonical SMILES for 1-chloro-3-methoxy-2-pentylbenzene is CCCCCc1c(Cl)cccc1OC.
What is the InChIKey of 1-chloro-3-methoxy-2-pentylbenzene?
The InChIKey is KIHDUFSWVYCENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO/c1-3-4-5-7-10-11(13)8-6-9-12(10)14-2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of 1-chloro-3-methoxy-2-pentylbenzene?
1-chloro-3-methoxy-2-pentylbenzene has a molecular weight of 212.72 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methoxy-2-pentylbenzene is sourced from PubChem (CID 173336348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).