N-ethyl-N'-hexadecylpropane-1,3-diamine

C21H46N2 — CID 46736046

IUPACN-ethyl-N'-hexadecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCNCCCNCC
InChIInChI=1S/C21H46N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-22-4-2/h22-23H,3-21H2,1-2H3
InChIKeyMSBQEHHVLDLADY-UHFFFAOYSA-N
MW326.61 g/mol
LogP6.06
Rot. Bonds20

About N-ethyl-N'-hexadecylpropane-1,3-diamine

N-ethyl-N'-hexadecylpropane-1,3-diamine (PubChem CID 46736046) has the molecular formula C21H46N2 and a molecular weight of 326.61 g/mol. Its IUPAC name is N-ethyl-N'-hexadecylpropane-1,3-diamine.

Molecular Properties

Compound NameN-ethyl-N'-hexadecylpropane-1,3-diamine
PubChem CID46736046
Molecular FormulaC21H46N2
Molecular Weight326.61 g/mol
Exact Mass326.37
IUPAC NameN-ethyl-N'-hexadecylpropane-1,3-diamine
SMILESCCCCCCCCCCCCCCCCNCCCNCC
InChIInChI=1S/C21H46N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-22-4-2/h22-23H,3-21H2,1-2H3
InChIKeyMSBQEHHVLDLADY-UHFFFAOYSA-N
XLogP6.06
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 56.06
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

N-ethyl-N'-octadecylpropane-1,3-diamine
CID 175605866
N-ethyl-N'-hexylethane-1,2-diamine
CID 7171940
N-ethyltetradecan-1-amine;hydrochloride
CID 174740266
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457
ethane;N-ethylhexan-1-amine
CID 143229911
N-ethyl-N'-[4-[4-(ethylamino)butylamino]butyl]pentane-1,5-diamine;N-ethyl-N'-[4-[3-(ethylamino)propylamino]butyl]butane-1,4-diamine;N-ethyl-N'-[3-[3-(ethylamino)propylamino]propyl]butane-1,4-diamine
CID 159678925
N-ethyloctan-1-amine;hydrate;hydrobromide
CID 174973287
lithium;N-ethylhexan-1-amine;hydride
CID 174419930
N'-[3-[3-(butylamino)propylamino]propyl]-N-ethylpropane-1,3-diamine
CID 58965168
N,N'-bis[3-(ethylamino)propyl]pentane-1,5-diamine;tetrahydrobromide
CID 86261000
N,N'-diheptylhexane-1,6-diamine
CID 3028571
N-hexyltridecan-1-amine
CID 87659278

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-hexadecylpropane-1,3-diamine?
The IUPAC name of N-ethyl-N'-hexadecylpropane-1,3-diamine (CID 46736046) is N-ethyl-N'-hexadecylpropane-1,3-diamine.
What is the SMILES notation for N-ethyl-N'-hexadecylpropane-1,3-diamine?
The canonical SMILES for N-ethyl-N'-hexadecylpropane-1,3-diamine is CCCCCCCCCCCCCCCCNCCCNCC.
What is the InChIKey of N-ethyl-N'-hexadecylpropane-1,3-diamine?
The InChIKey is MSBQEHHVLDLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-22-4-2/h22-23H,3-21H2,1-2H3.
What are the key properties of N-ethyl-N'-hexadecylpropane-1,3-diamine?
N-ethyl-N'-hexadecylpropane-1,3-diamine has a molecular weight of 326.61 g/mol, XLogP of 6.06, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-hexadecylpropane-1,3-diamine is sourced from PubChem (CID 46736046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).