N',N'-diethylpropane-1,3-diamine;docosane

C29H64N2 — CID 174486105

IUPACN',N'-diethylpropane-1,3-diamine;docosane
SMILESCCCCCCCCCCCCCCCCCCCCCC.CCN(CC)CCCN
InChIInChI=1S/C22H46.C7H18N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-9(4-2)7-5-6-8/h3-22H2,1-2H3;3-8H2,1-2H3
InChIKeyMTFIAUGNJGGDOV-UHFFFAOYSA-N
MW440.85 g/mol
LogP9.51
Rot. Bonds24

About N',N'-diethylpropane-1,3-diamine;docosane

N',N'-diethylpropane-1,3-diamine;docosane (PubChem CID 174486105) has the molecular formula C29H64N2 and a molecular weight of 440.85 g/mol. Its IUPAC name is N',N'-diethylpropane-1,3-diamine;docosane.

Molecular Properties

Compound NameN',N'-diethylpropane-1,3-diamine;docosane
PubChem CID174486105
Molecular FormulaC29H64N2
Molecular Weight440.85 g/mol
Exact Mass440.51
IUPAC NameN',N'-diethylpropane-1,3-diamine;docosane
SMILESCCCCCCCCCCCCCCCCCCCCCC.CCN(CC)CCCN
InChIInChI=1S/C22H46.C7H18N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-9(4-2)7-5-6-8/h3-22H2,1-2H3;3-8H2,1-2H3
InChIKeyMTFIAUGNJGGDOV-UHFFFAOYSA-N
XLogP9.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-N'-ethylpropane-1,3-diamine
CID 16768199
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
CID 10955355
N',N'-diethylnonane-1,9-diamine
CID 22055140
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
N'-(7-aminoheptyl)-N'-hexadecyloctane-1,8-diamine
CID 161025353
N'-ethyl-N'-propylpropane-1,3-diamine
CID 43137206
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874
N',N'-di(nonyl)pentane-1,5-diamine
CID 142498859
N,N-didodecyldodecan-1-amine;dodecan-1-amine
CID 161417481
N',N'-dibutylpropane-1,3-diamine;ethane
CID 170746351

Frequently Asked Questions

What is the IUPAC name of N',N'-diethylpropane-1,3-diamine;docosane?
The IUPAC name of N',N'-diethylpropane-1,3-diamine;docosane (CID 174486105) is N',N'-diethylpropane-1,3-diamine;docosane.
What is the SMILES notation for N',N'-diethylpropane-1,3-diamine;docosane?
The canonical SMILES for N',N'-diethylpropane-1,3-diamine;docosane is CCCCCCCCCCCCCCCCCCCCCC.CCN(CC)CCCN.
What is the InChIKey of N',N'-diethylpropane-1,3-diamine;docosane?
The InChIKey is MTFIAUGNJGGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46.C7H18N2/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-9(4-2)7-5-6-8/h3-22H2,1-2H3;3-8H2,1-2H3.
What are the key properties of N',N'-diethylpropane-1,3-diamine;docosane?
N',N'-diethylpropane-1,3-diamine;docosane has a molecular weight of 440.85 g/mol, XLogP of 9.51, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethylpropane-1,3-diamine;docosane is sourced from PubChem (CID 174486105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).