2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine

C18H28ClN — CID 66459002

IUPAC2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine
SMILESCCCCC1CCC(C(Cl)C(C)c2ccccn2)CC1
InChIInChI=1S/C18H28ClN/c1-3-4-7-15-9-11-16(12-10-15)18(19)14(2)17-8-5-6-13-20-17/h5-6,8,13-16,18H,3-4,7,9-12H2,1-2H3
InChIKeyJYQJNYQICMZRPF-UHFFFAOYSA-N
MW293.88 g/mol
LogP5.79
Rot. Bonds6

About 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine

2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine (PubChem CID 66459002) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine.

Molecular Properties

Compound Name2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine
PubChem CID66459002
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC Name2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine
SMILESCCCCC1CCC(C(Cl)C(C)c2ccccn2)CC1
InChIInChI=1S/C18H28ClN/c1-3-4-7-15-9-11-16(12-10-15)18(19)14(2)17-8-5-6-13-20-17/h5-6,8,13-16,18H,3-4,7,9-12H2,1-2H3
InChIKeyJYQJNYQICMZRPF-UHFFFAOYSA-N
XLogP5.79
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.79
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-(4-butylcyclohexyl)-2-pyridin-2-ylpropan-1-one
CID 66448744
2-[1-chloro-1-(oxolan-3-yl)propan-2-yl]pyridine
CID 66460210
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
2-[1-chloro-1-(2,2-dimethylcyclopropyl)propan-2-yl]pyridine
CID 107003679
[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
CID 63544761
1-cyclohexyl-3-pyridin-2-ylbutan-2-amine
CID 66448950
2-pyridin-2-ylnonan-3-amine
CID 114753071
2-(1-cyclopropylpropyl)pyridine
CID 154455035
2-cyclopropyl-N-ethyl-1-pyridin-2-ylethanamine
CID 64905890
1-(4-butylcyclohexyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 115860477
1-cyclohexyl-N-ethyl-2-pyridin-2-ylpropan-1-amine
CID 66447813
[[4-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]-fluoromethyl]benzene
CID 57319762

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine?
The IUPAC name of 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine (CID 66459002) is 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine.
What is the SMILES notation for 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine?
The canonical SMILES for 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine is CCCCC1CCC(C(Cl)C(C)c2ccccn2)CC1.
What is the InChIKey of 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine?
The InChIKey is JYQJNYQICMZRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-3-4-7-15-9-11-16(12-10-15)18(19)14(2)17-8-5-6-13-20-17/h5-6,8,13-16,18H,3-4,7,9-12H2,1-2H3.
What are the key properties of 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine?
2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine has a molecular weight of 293.88 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-butylcyclohexyl)-1-chloropropan-2-yl]pyridine is sourced from PubChem (CID 66459002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).