1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene

C14H20Cl2 — CID 66048800

IUPAC1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
SMILESCCC(C)CC(CCl)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20Cl2/c1-3-11(2)7-13(10-15)8-12-5-4-6-14(16)9-12/h4-6,9,11,13H,3,7-8,10H2,1-2H3
InChIKeyYFAWGNRMIMFUHQ-UHFFFAOYSA-N
MW259.22 g/mol
LogP5.17
Rot. Bonds6

About 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene

1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene (PubChem CID 66048800) has the molecular formula C14H20Cl2 and a molecular weight of 259.22 g/mol. Its IUPAC name is 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene.

Molecular Properties

Compound Name1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
PubChem CID66048800
Molecular FormulaC14H20Cl2
Molecular Weight259.22 g/mol
Exact Mass258.09
IUPAC Name1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene
SMILESCCC(C)CC(CCl)Cc1cccc(Cl)c1
InChIInChI=1S/C14H20Cl2/c1-3-11(2)7-13(10-15)8-12-5-4-6-14(16)9-12/h4-6,9,11,13H,3,7-8,10H2,1-2H3
InChIKeyYFAWGNRMIMFUHQ-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.22
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-(3-chloro-2-methylpropyl)benzene
CID 64665246
1-(3-chlorophenyl)-N,4-dimethylhexan-2-amine
CID 62600516
[1-(3-chlorophenyl)-4-methylhexan-2-yl]hydrazine
CID 105195012
1-chloro-3-[2-(chloromethyl)octyl]benzene
CID 66047919
1,3-dichloro-2-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66049437
2-[(3-chlorophenyl)methyl]-N-ethyl-4-methylheptan-1-amine
CID 55195075
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
1-chloro-3-(3-chloro-2-ethylbutyl)benzene
CID 63460008
1-[2-(chloromethyl)-4-methylheptyl]-3-methoxybenzene
CID 66047710
1-butan-2-yl-4-[1-chloro-2-(3-chlorophenyl)ethyl]benzene
CID 63429914
2-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]thiophene
CID 66048354

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene?
The IUPAC name of 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene (CID 66048800) is 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene.
What is the SMILES notation for 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene?
The canonical SMILES for 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene is CCC(C)CC(CCl)Cc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene?
The InChIKey is YFAWGNRMIMFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2/c1-3-11(2)7-13(10-15)8-12-5-4-6-14(16)9-12/h4-6,9,11,13H,3,7-8,10H2,1-2H3.
What are the key properties of 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene?
1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene has a molecular weight of 259.22 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[2-(chloromethyl)-4-methylhexyl]benzene is sourced from PubChem (CID 66048800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).