3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine

C27H56N2 — CID 167073154

IUPAC3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine
SMILESC=C(CCN(CCC)CCC)NCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H56N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-27(4)22-26-29(24-6-2)25-7-3/h28H,4-26H2,1-3H3
InChIKeyQSXWDCRWPNMPCI-UHFFFAOYSA-N
MW408.76 g/mol
LogP8.47
Rot. Bonds24

About 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine

3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine (PubChem CID 167073154) has the molecular formula C27H56N2 and a molecular weight of 408.76 g/mol. Its IUPAC name is 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine.

Molecular Properties

Compound Name3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine
PubChem CID167073154
Molecular FormulaC27H56N2
Molecular Weight408.76 g/mol
Exact Mass408.44
IUPAC Name3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine
SMILESC=C(CCN(CCC)CCC)NCCCCCCCCCCCCCCCCC
InChIInChI=1S/C27H56N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-27(4)22-26-29(24-6-2)25-7-3/h28H,4-26H2,1-3H3
InChIKeyQSXWDCRWPNMPCI-UHFFFAOYSA-N
XLogP8.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.76
LogP ≤ 58.47
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-hexyloct-1-en-2-amine
CID 169110016
3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
CID 168851386
N-but-1-en-2-ylpentan-1-amine;ethane
CID 177233508
N-butylhept-1-en-2-amine
CID 170620308
1-N,1-N-dicyclohexyl-3-N-hexylbut-3-ene-1,3-diamine
CID 167073405
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319

Frequently Asked Questions

What is the IUPAC name of 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine?
The IUPAC name of 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine (CID 167073154) is 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine.
What is the SMILES notation for 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine?
The canonical SMILES for 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine is C=C(CCN(CCC)CCC)NCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine?
The InChIKey is QSXWDCRWPNMPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-27(4)22-26-29(24-6-2)25-7-3/h28H,4-26H2,1-3H3.
What are the key properties of 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine?
3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine has a molecular weight of 408.76 g/mol, XLogP of 8.47, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-heptadecyl-1-N,1-N-dipropylbut-3-ene-1,3-diamine is sourced from PubChem (CID 167073154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).