3-ethyl-N'-octylhexane-1,6-diamine

C16H36N2 — CID 113337396

IUPAC3-ethyl-N'-octylhexane-1,6-diamine
SMILESCCCCCCCCNCCCC(CC)CCN
InChIInChI=1S/C16H36N2/c1-3-5-6-7-8-9-14-18-15-10-11-16(4-2)12-13-17/h16,18H,3-15,17H2,1-2H3
InChIKeyLNZOFBBOVGDFIR-UHFFFAOYSA-N
MW256.48 g/mol
LogP4.09
Rot. Bonds14

About 3-ethyl-N'-octylhexane-1,6-diamine

3-ethyl-N'-octylhexane-1,6-diamine (PubChem CID 113337396) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is 3-ethyl-N'-octylhexane-1,6-diamine.

Molecular Properties

Compound Name3-ethyl-N'-octylhexane-1,6-diamine
PubChem CID113337396
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Name3-ethyl-N'-octylhexane-1,6-diamine
SMILESCCCCCCCCNCCCC(CC)CCN
InChIInChI=1S/C16H36N2/c1-3-5-6-7-8-9-14-18-15-10-11-16(4-2)12-13-17/h16,18H,3-15,17H2,1-2H3
InChIKeyLNZOFBBOVGDFIR-UHFFFAOYSA-N
XLogP4.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-ethylnonan-1-amine
CID 163925868
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223
6-N-hexylhexane-1,3,6-triamine
CID 87991067
N'-(7-methyloctyl)-3-propylhexane-1,6-diamine
CID 107815793
N'-docosylethane-1,2-diamine
CID 18783196
N-hexylhexan-1-amine;propan-1-amine
CID 87675299
N'-henicosylethane-1,2-diamine
CID 22930907
N'-[3-(2-ethylhexylamino)propyl]propane-1,3-diamine
CID 59929730
5-ethyl-N-propylnonan-1-amine
CID 64504205
2-ethyl-N-pentylhexan-1-amine
CID 43081963
N'-(2-ethylhexyl)-3-methylhexane-1,6-diamine
CID 114004218
N-butyl-4-hexyldocosan-1-amine
CID 172700029

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N'-octylhexane-1,6-diamine?
The IUPAC name of 3-ethyl-N'-octylhexane-1,6-diamine (CID 113337396) is 3-ethyl-N'-octylhexane-1,6-diamine.
What is the SMILES notation for 3-ethyl-N'-octylhexane-1,6-diamine?
The canonical SMILES for 3-ethyl-N'-octylhexane-1,6-diamine is CCCCCCCCNCCCC(CC)CCN.
What is the InChIKey of 3-ethyl-N'-octylhexane-1,6-diamine?
The InChIKey is LNZOFBBOVGDFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2/c1-3-5-6-7-8-9-14-18-15-10-11-16(4-2)12-13-17/h16,18H,3-15,17H2,1-2H3.
What are the key properties of 3-ethyl-N'-octylhexane-1,6-diamine?
3-ethyl-N'-octylhexane-1,6-diamine has a molecular weight of 256.48 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N'-octylhexane-1,6-diamine is sourced from PubChem (CID 113337396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).