1-butyl-2H-pyridine;2-octylpyridine

C22H36N2 — CID 175452133

IUPAC1-butyl-2H-pyridine;2-octylpyridine
SMILESCCCCCCCCc1ccccn1.CCCCN1C=CC=CC1
InChIInChI=1S/C13H21N.C9H15N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14-13;1-2-3-7-10-8-5-4-6-9-10/h8-9,11-12H,2-7,10H2,1H3;4-6,8H,2-3,7,9H2,1H3
InChIKeyQTKRPBSBNAVCIT-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.16
Rot. Bonds10

About 1-butyl-2H-pyridine;2-octylpyridine

1-butyl-2H-pyridine;2-octylpyridine (PubChem CID 175452133) has the molecular formula C22H36N2 and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-butyl-2H-pyridine;2-octylpyridine.

Molecular Properties

Compound Name1-butyl-2H-pyridine;2-octylpyridine
PubChem CID175452133
Molecular FormulaC22H36N2
Molecular Weight328.54 g/mol
Exact Mass328.29
IUPAC Name1-butyl-2H-pyridine;2-octylpyridine
SMILESCCCCCCCCc1ccccn1.CCCCN1C=CC=CC1
InChIInChI=1S/C13H21N.C9H15N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14-13;1-2-3-7-10-8-5-4-6-9-10/h8-9,11-12H,2-7,10H2,1H3;4-6,8H,2-3,7,9H2,1H3
InChIKeyQTKRPBSBNAVCIT-UHFFFAOYSA-N
XLogP6.16
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2H-pyridin-1-yl)ethyl]pyridine
CID 70473829
2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
azanium;2-tetradecylpyridine;bromide
CID 157411341
aluminum;1-butyl-2H-pyridine;trichloride
CID 175194807
1-hexyl-2H-pyridine;hydrochloride
CID 141192021
chromium;2-pentylpyridine;hydrochloride
CID 175220071
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
hydroxymethanone;2-undecylpyridine;zinc
CID 87363330
2-hexylpyridine;nitric acid
CID 174876958
1-butyl-2H-pyridine;hydron;tetrafluoroborate
CID 174529026

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2H-pyridine;2-octylpyridine?
The IUPAC name of 1-butyl-2H-pyridine;2-octylpyridine (CID 175452133) is 1-butyl-2H-pyridine;2-octylpyridine.
What is the SMILES notation for 1-butyl-2H-pyridine;2-octylpyridine?
The canonical SMILES for 1-butyl-2H-pyridine;2-octylpyridine is CCCCCCCCc1ccccn1.CCCCN1C=CC=CC1.
What is the InChIKey of 1-butyl-2H-pyridine;2-octylpyridine?
The InChIKey is QTKRPBSBNAVCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.C9H15N/c1-2-3-4-5-6-7-10-13-11-8-9-12-14-13;1-2-3-7-10-8-5-4-6-9-10/h8-9,11-12H,2-7,10H2,1H3;4-6,8H,2-3,7,9H2,1H3.
What are the key properties of 1-butyl-2H-pyridine;2-octylpyridine?
1-butyl-2H-pyridine;2-octylpyridine has a molecular weight of 328.54 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2H-pyridine;2-octylpyridine is sourced from PubChem (CID 175452133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).