hexadecane-3,5-diamine

C16H36N2 — CID 175043722

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

About hexadecane-3,5-diamine

hexadecane-3,5-diamine (PubChem CID 175043722) has the molecular formula C16H36N2 and a molecular weight of 256.48 g/mol. Its IUPAC name is hexadecane-3,5-diamine.

Molecular Properties

Compound Namehexadecane-3,5-diamine
PubChem CID175043722
Molecular FormulaC16H36N2
Molecular Weight256.48 g/mol
Exact Mass256.29
IUPAC Namehexadecane-3,5-diamine
SMILESCCCCCCCCCCCC(N)CC(N)CC
InChIInChI=1S/C16H36N2/c1-3-5-6-7-8-9-10-11-12-13-16(18)14-15(17)4-2/h15-16H,3-14,17-18H2,1-2H3
InChIKeyUWCWGPNUAOMOTM-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

tridecan-3-amine
CID 19435959
tritriactan-3-amine;hydrochloride
CID 173389490
tetradecan-3-amine;hydrobromide
CID 173393490
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
(4R)-2-methyldecan-4-amine
CID 14572815
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
(4R)-2-methylnonan-4-amine;hydrochloride
CID 14572809
3-aminodocosane-1,1-diol
CID 141352297
(5R)-heptane-3,5-diamine
CID 118180613
(4R)-tridecan-4-amine
CID 150614684

Frequently Asked Questions

What is the IUPAC name of hexadecane-3,5-diamine?
The IUPAC name of hexadecane-3,5-diamine (CID 175043722) is hexadecane-3,5-diamine.
What is the SMILES notation for hexadecane-3,5-diamine?
The canonical SMILES for hexadecane-3,5-diamine is CCCCCCCCCCCC(N)CC(N)CC.
What is the InChIKey of hexadecane-3,5-diamine?
The InChIKey is UWCWGPNUAOMOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N2/c1-3-5-6-7-8-9-10-11-12-13-16(18)14-15(17)4-2/h15-16H,3-14,17-18H2,1-2H3.
What are the key properties of hexadecane-3,5-diamine?
hexadecane-3,5-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-3,5-diamine is sourced from PubChem (CID 175043722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).