hexadecane-4,5-diamine

C16H36N2 — CID 57310882

IUPAChexadecane-4,5-diamine
SMILESCCCCCCCCCCCC(N)C(N)CCC
InChIInChI=1S/C16H36N2/c1-3-5-6-7-8-9-10-11-12-14-16(18)15(17)13-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeyNPKVZXKWIISBOP-UHFFFAOYSA-N
MW256.48 g/mol
LogP4.36
Rot. Bonds13

About hexadecane-4,5-diamine

hexadecane-4,5-diamine (PubChem CID 57310882) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is hexadecane-4,5-diamine.

Molecular Properties

Compound Namehexadecane-4,5-diamine
PubChem CID57310882
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Namehexadecane-4,5-diamine
SMILESCCCCCCCCCCCC(N)C(N)CCC
InChIInChI=1S/C16H36N2/c1-3-5-6-7-8-9-10-11-12-14-16(18)15(17)13-4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeyNPKVZXKWIISBOP-UHFFFAOYSA-N
XLogP4.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.48
LogP ≤ 54.36
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

hexadecane-6,7-diamine
CID 57245820
tritriacontane-16,17-diamine
CID 57106039
hexatriacontane-18,19-diamine
CID 57054547
4-methyltetradecan-5-amine
CID 115831509
(4R,5R)-octane-4,5-diamine
CID 13138963
(3R)-2-methylundecan-3-amine
CID 167260316
nonane-1,3,4-triamine
CID 140867802
(4S,5S)-4-aminotridecan-5-ol
CID 10584805
(4R)-tridecan-4-amine
CID 150614684
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
1,1-difluorodecan-2-amine
CID 103516493

Frequently Asked Questions

What is the IUPAC name of hexadecane-4,5-diamine?
The IUPAC name of hexadecane-4,5-diamine (CID 57310882) is hexadecane-4,5-diamine.
What is the SMILES notation for hexadecane-4,5-diamine?
The canonical SMILES for hexadecane-4,5-diamine is CCCCCCCCCCCC(N)C(N)CCC.
What is the InChIKey of hexadecane-4,5-diamine?
The InChIKey is NPKVZXKWIISBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2/c1-3-5-6-7-8-9-10-11-12-14-16(18)15(17)13-4-2/h15-16H,3-14,17-18H2,1-2H3.
What are the key properties of hexadecane-4,5-diamine?
hexadecane-4,5-diamine has a molecular weight of 256.48 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-4,5-diamine is sourced from PubChem (CID 57310882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).