1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene

C14H20Cl2O — CID 116500298

IUPAC1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene
SMILESCOCCC(C)C(CCl)Cc1ccccc1Cl
InChIInChI=1S/C14H20Cl2O/c1-11(7-8-17-2)13(10-15)9-12-5-3-4-6-14(12)16/h3-6,11,13H,7-10H2,1-2H3
InChIKeyGTPYOJDINFHBJA-UHFFFAOYSA-N
MW275.22 g/mol
LogP4.41
Rot. Bonds7

About 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene

1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene (PubChem CID 116500298) has the molecular formula C14H20Cl2O and a molecular weight of 275.22 g/mol. Its IUPAC name is 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene.

Molecular Properties

Compound Name1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene
PubChem CID116500298
Molecular FormulaC14H20Cl2O
Molecular Weight275.22 g/mol
Exact Mass274.09
IUPAC Name1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene
SMILESCOCCC(C)C(CCl)Cc1ccccc1Cl
InChIInChI=1S/C14H20Cl2O/c1-11(7-8-17-2)13(10-15)9-12-5-3-4-6-14(12)16/h3-6,11,13H,7-10H2,1-2H3
InChIKeyGTPYOJDINFHBJA-UHFFFAOYSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 54.41
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

2-[(2-chlorophenyl)methyl]-5-methoxy-3-methylpentan-1-ol
CID 116500248
[1-(2-chlorophenyl)-4-methoxybutan-2-yl]hydrazine
CID 105206395
2-[(2-chlorophenyl)methyl]-4-methoxy-N-(2-methylpropyl)butan-1-amine
CID 62515635
1-chloro-2-(2,3-dimethylbutyl)benzene
CID 123440272
1-chloro-2-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]benzene
CID 63429786
1-(3-chloro-2-fluorophenyl)-4-methoxybutan-2-amine
CID 102857532
1-(1-chloro-5-methoxy-3-methylpentan-2-yl)-2-methylbenzene
CID 116500334
1-chloro-2-[2-[2-[2-[1-(2-chlorophenyl)-3-methoxypropan-2-yl]oxyethoxy]ethoxy]-3-methoxypropyl]benzene
CID 142784737
2-[(2-chlorophenyl)methyl]-5-(2-methoxyethoxy)pentanoic acid
CID 103410965
4-(2-chlorophenyl)-N,3-dimethylbutan-2-amine
CID 60995305
1-[2-(chloromethyl)-3-methylbutyl]-2-fluorobenzene
CID 66036123
1-(2-chlorophenyl)-3-methoxy-4-methylpentan-2-ol
CID 116711926

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene?
The IUPAC name of 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene (CID 116500298) is 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene.
What is the SMILES notation for 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene?
The canonical SMILES for 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene is COCCC(C)C(CCl)Cc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene?
The InChIKey is GTPYOJDINFHBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O/c1-11(7-8-17-2)13(10-15)9-12-5-3-4-6-14(12)16/h3-6,11,13H,7-10H2,1-2H3.
What are the key properties of 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene?
1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene has a molecular weight of 275.22 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-(chloromethyl)-5-methoxy-3-methylpentyl]benzene is sourced from PubChem (CID 116500298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).