1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol

C16H31NO — CID 10083627

IUPAC1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol
SMILESCCCCC1=CN(CCC(O)CCCC)CCC1
InChIInChI=1S/C16H31NO/c1-3-5-8-15-9-7-12-17(14-15)13-11-16(18)10-6-4-2/h14,16,18H,3-13H2,1-2H3
InChIKeyOFMCCIPZRWEAMR-UHFFFAOYSA-N
MW253.43 g/mol
LogP4.10
Rot. Bonds9

About 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol

1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol (PubChem CID 10083627) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol.

Molecular Properties

Compound Name1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol
PubChem CID10083627
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol
SMILESCCCCC1=CN(CCC(O)CCCC)CCC1
InChIInChI=1S/C16H31NO/c1-3-5-8-15-9-7-12-17(14-15)13-11-16(18)10-6-4-2/h14,16,18H,3-13H2,1-2H3
InChIKeyOFMCCIPZRWEAMR-UHFFFAOYSA-N
XLogP4.10
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol?
The IUPAC name of 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol (CID 10083627) is 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol.
What is the SMILES notation for 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol?
The canonical SMILES for 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol is CCCCC1=CN(CCC(O)CCCC)CCC1.
What is the InChIKey of 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol?
The InChIKey is OFMCCIPZRWEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-3-5-8-15-9-7-12-17(14-15)13-11-16(18)10-6-4-2/h14,16,18H,3-13H2,1-2H3.
What are the key properties of 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol?
1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol has a molecular weight of 253.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyl-3,4-dihydro-2H-pyridin-1-yl)heptan-3-ol is sourced from PubChem (CID 10083627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).