N,N'-bis(3-aminobutyl)octane-1,8-diamine

C16H38N4 — CID 14585911

IUPACN,N'-bis(3-aminobutyl)octane-1,8-diamine
SMILESCC(N)CCNCCCCCCCCNCCC(C)N
InChIInChI=1S/C16H38N4/c1-15(17)9-13-19-11-7-5-3-4-6-8-12-20-14-10-16(2)18/h15-16,19-20H,3-14,17-18H2,1-2H3
InChIKeyVLYRLIMLXGWDID-UHFFFAOYSA-N
MW286.51 g/mol
LogP1.98
Rot. Bonds15

About N,N'-bis(3-aminobutyl)octane-1,8-diamine

N,N'-bis(3-aminobutyl)octane-1,8-diamine (PubChem CID 14585911) has the molecular formula C16H38N4 and a molecular weight of 286.51 g/mol. Its IUPAC name is N,N'-bis(3-aminobutyl)octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis(3-aminobutyl)octane-1,8-diamine
PubChem CID14585911
Molecular FormulaC16H38N4
Molecular Weight286.51 g/mol
Exact Mass286.31
IUPAC NameN,N'-bis(3-aminobutyl)octane-1,8-diamine
SMILESCC(N)CCNCCCCCCCCNCCC(C)N
InChIInChI=1S/C16H38N4/c1-15(17)9-13-19-11-7-5-3-4-6-8-12-20-14-10-16(2)18/h15-16,19-20H,3-14,17-18H2,1-2H3
InChIKeyVLYRLIMLXGWDID-UHFFFAOYSA-N
XLogP1.98
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.51
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N,N'-bis(3-aminobutyl)octane-1,8-diamine?
The IUPAC name of N,N'-bis(3-aminobutyl)octane-1,8-diamine (CID 14585911) is N,N'-bis(3-aminobutyl)octane-1,8-diamine.
What is the SMILES notation for N,N'-bis(3-aminobutyl)octane-1,8-diamine?
The canonical SMILES for N,N'-bis(3-aminobutyl)octane-1,8-diamine is CC(N)CCNCCCCCCCCNCCC(C)N.
What is the InChIKey of N,N'-bis(3-aminobutyl)octane-1,8-diamine?
The InChIKey is VLYRLIMLXGWDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H38N4/c1-15(17)9-13-19-11-7-5-3-4-6-8-12-20-14-10-16(2)18/h15-16,19-20H,3-14,17-18H2,1-2H3.
What are the key properties of N,N'-bis(3-aminobutyl)octane-1,8-diamine?
N,N'-bis(3-aminobutyl)octane-1,8-diamine has a molecular weight of 286.51 g/mol, XLogP of 1.98, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminobutyl)octane-1,8-diamine is sourced from PubChem (CID 14585911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).