2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine

C26H46N2 — CID 166724302

IUPAC2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine
SMILESCCCCCCC1(C(CCC)CNCCC)CN(CC)CC2=C1C=CCC=C2
InChIInChI=1S/C26H46N2/c1-5-9-10-14-18-26(24(15-6-2)20-27-19-7-3)22-28(8-4)21-23-16-12-11-13-17-25(23)26/h12-13,16-17,24,27H,5-11,14-15,18-22H2,1-4H3
InChIKeyJEVCWYXCZAVRKX-UHFFFAOYSA-N
MW386.67 g/mol
LogP6.51
Rot. Bonds13

About 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine

2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine (PubChem CID 166724302) has the molecular formula C26H46N2 and a molecular weight of 386.67 g/mol. Its IUPAC name is 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine
PubChem CID166724302
Molecular FormulaC26H46N2
Molecular Weight386.67 g/mol
Exact Mass386.37
IUPAC Name2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine
SMILESCCCCCCC1(C(CCC)CNCCC)CN(CC)CC2=C1C=CCC=C2
InChIInChI=1S/C26H46N2/c1-5-9-10-14-18-26(24(15-6-2)20-27-19-7-3)22-28(8-4)21-23-16-12-11-13-17-25(23)26/h12-13,16-17,24,27H,5-11,14-15,18-22H2,1-4H3
InChIKeyJEVCWYXCZAVRKX-UHFFFAOYSA-N
XLogP6.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.67
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine?
The IUPAC name of 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine (CID 166724302) is 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine.
What is the SMILES notation for 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine?
The canonical SMILES for 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine is CCCCCCC1(C(CCC)CNCCC)CN(CC)CC2=C1C=CCC=C2.
What is the InChIKey of 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine?
The InChIKey is JEVCWYXCZAVRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2/c1-5-9-10-14-18-26(24(15-6-2)20-27-19-7-3)22-28(8-4)21-23-16-12-11-13-17-25(23)26/h12-13,16-17,24,27H,5-11,14-15,18-22H2,1-4H3.
What are the key properties of 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine?
2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine has a molecular weight of 386.67 g/mol, XLogP of 6.51, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-hexyl-3,7-dihydro-1H-cyclohepta[c]pyridin-4-yl)-N-propylpentan-1-amine is sourced from PubChem (CID 166724302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).