3,6-diethyl-3-hexyl-6-pentylazepane

C21H43N — CID 59903813

IUPAC3,6-diethyl-3-hexyl-6-pentylazepane
SMILESCCCCCCC1(CC)CCC(CC)(CCCCC)CNC1
InChIInChI=1S/C21H43N/c1-5-9-11-13-15-21(8-4)17-16-20(7-3,18-22-19-21)14-12-10-6-2/h22H,5-19H2,1-4H3
InChIKeyLEYHXGGDVVASBI-UHFFFAOYSA-N
MW309.58 g/mol
LogP6.71
Rot. Bonds11

About 3,6-diethyl-3-hexyl-6-pentylazepane

3,6-diethyl-3-hexyl-6-pentylazepane (PubChem CID 59903813) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is 3,6-diethyl-3-hexyl-6-pentylazepane.

Molecular Properties

Compound Name3,6-diethyl-3-hexyl-6-pentylazepane
PubChem CID59903813
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC Name3,6-diethyl-3-hexyl-6-pentylazepane
SMILESCCCCCCC1(CC)CCC(CC)(CCCCC)CNC1
InChIInChI=1S/C21H43N/c1-5-9-11-13-15-21(8-4)17-16-20(7-3,18-22-19-21)14-12-10-6-2/h22H,5-19H2,1-4H3
InChIKeyLEYHXGGDVVASBI-UHFFFAOYSA-N
XLogP6.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1,1-dihexadecylcyclopentane
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1,1-di(nonyl)cyclopentane
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3-benzyl-3-nonylazetidine
CID 79451822
3,3-diethylazetidine;hydrochloride
CID 119032125
N-[(1-hexylcyclopropyl)methyl]propan-1-amine
CID 66026661
1-octyl-1-prop-2-enylcyclopropane
CID 134979265
N-[(1-nonylcyclopropyl)methyl]propan-1-amine
CID 66025330
1,1-dipentylcyclononane
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2-(1-dodecylcyclopropyl)acetic acid
CID 21495392

Frequently Asked Questions

What is the IUPAC name of 3,6-diethyl-3-hexyl-6-pentylazepane?
The IUPAC name of 3,6-diethyl-3-hexyl-6-pentylazepane (CID 59903813) is 3,6-diethyl-3-hexyl-6-pentylazepane.
What is the SMILES notation for 3,6-diethyl-3-hexyl-6-pentylazepane?
The canonical SMILES for 3,6-diethyl-3-hexyl-6-pentylazepane is CCCCCCC1(CC)CCC(CC)(CCCCC)CNC1.
What is the InChIKey of 3,6-diethyl-3-hexyl-6-pentylazepane?
The InChIKey is LEYHXGGDVVASBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N/c1-5-9-11-13-15-21(8-4)17-16-20(7-3,18-22-19-21)14-12-10-6-2/h22H,5-19H2,1-4H3.
What are the key properties of 3,6-diethyl-3-hexyl-6-pentylazepane?
3,6-diethyl-3-hexyl-6-pentylazepane has a molecular weight of 309.58 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diethyl-3-hexyl-6-pentylazepane is sourced from PubChem (CID 59903813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).