1-(2-chloro-4-methylhexyl)naphthalene

C17H21Cl — CID 114876690

IUPAC1-(2-chloro-4-methylhexyl)naphthalene
SMILESCCC(C)CC(Cl)Cc1cccc2ccccc12
InChIInChI=1S/C17H21Cl/c1-3-13(2)11-16(18)12-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,13,16H,3,11-12H2,1-2H3
InChIKeyFBKLALVNTYGLHG-UHFFFAOYSA-N
MW260.81 g/mol
LogP5.43
Rot. Bonds5

About 1-(2-chloro-4-methylhexyl)naphthalene

1-(2-chloro-4-methylhexyl)naphthalene (PubChem CID 114876690) has the molecular formula C17H21Cl and a molecular weight of 260.81 g/mol. Its IUPAC name is 1-(2-chloro-4-methylhexyl)naphthalene.

Molecular Properties

Compound Name1-(2-chloro-4-methylhexyl)naphthalene
PubChem CID114876690
Molecular FormulaC17H21Cl
Molecular Weight260.81 g/mol
Exact Mass260.13
IUPAC Name1-(2-chloro-4-methylhexyl)naphthalene
SMILESCCC(C)CC(Cl)Cc1cccc2ccccc12
InChIInChI=1S/C17H21Cl/c1-3-13(2)11-16(18)12-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,13,16H,3,11-12H2,1-2H3
InChIKeyFBKLALVNTYGLHG-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.81
LogP ≤ 55.43
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-(2-chloropropyl)naphthalene
CID 12809422
1-(3-chloropentyl)naphthalene
CID 63460195
1-[2-(chloromethyl)butyl]naphthalene
CID 66034781
3-methyl-2-(naphthalen-1-ylmethyl)butanenitrile
CID 116931776
(2S)-1-naphthalen-1-ylbutan-2-amine
CID 178163209
(2R)-2-methyl-3-naphthalen-1-ylpropan-1-amine
CID 37134613
1-(3-chlorohexyl)naphthalene
CID 63461105
2-(naphthalen-1-ylmethyl)-N-propan-2-ylbutan-1-amine
CID 62531157
1-chloro-2-naphthalen-1-ylethanol
CID 54087449
N,2-dimethyl-3-naphthalen-1-ylpropan-1-amine
CID 62528877
1-(2-methylhexadecyl)naphthalene
CID 139758361
2-methyl-3-naphthalen-1-ylpropane-1,1-diol
CID 20647931

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylhexyl)naphthalene?
The IUPAC name of 1-(2-chloro-4-methylhexyl)naphthalene (CID 114876690) is 1-(2-chloro-4-methylhexyl)naphthalene.
What is the SMILES notation for 1-(2-chloro-4-methylhexyl)naphthalene?
The canonical SMILES for 1-(2-chloro-4-methylhexyl)naphthalene is CCC(C)CC(Cl)Cc1cccc2ccccc12.
What is the InChIKey of 1-(2-chloro-4-methylhexyl)naphthalene?
The InChIKey is FBKLALVNTYGLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl/c1-3-13(2)11-16(18)12-15-9-6-8-14-7-4-5-10-17(14)15/h4-10,13,16H,3,11-12H2,1-2H3.
What are the key properties of 1-(2-chloro-4-methylhexyl)naphthalene?
1-(2-chloro-4-methylhexyl)naphthalene has a molecular weight of 260.81 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylhexyl)naphthalene is sourced from PubChem (CID 114876690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).