(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile

C11H18N2 — CID 143155221

IUPAC(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile
SMILESCCCNC/C=C\C/C=C\CC#N
InChIInChI=1S/C11H18N2/c1-2-10-13-11-8-6-4-3-5-7-9-12/h3,5-6,8,13H,2,4,7,10-11H2,1H3/b5-3-,8-6-
InChIKeyGZQCDPWNGBUORD-NIOMPZRHSA-N
MW178.28 g/mol
LogP2.40
Rot. Bonds7

About (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile

(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile (PubChem CID 143155221) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile.

Molecular Properties

Compound Name(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile
PubChem CID143155221
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile
SMILESCCCNC/C=C\C/C=C\CC#N
InChIInChI=1S/C11H18N2/c1-2-10-13-11-8-6-4-3-5-7-9-12/h3,5-6,8,13H,2,4,7,10-11H2,1H3/b5-3-,8-6-
InChIKeyGZQCDPWNGBUORD-NIOMPZRHSA-N
XLogP2.40
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E,6E,9E)-trideca-3,6,9-trienenitrile
CID 101282411
(3E,5E,8E)-dodeca-3,5,8-trienenitrile
CID 101282343
2-(propylamino)acetonitrile;hydrochloride
CID 22259889
(E)-N-[3-(ethylamino)propyl]-N'-[3-(propylamino)propyl]but-2-ene-1,4-diamine;tetrahydrochloride
CID 19956382
(3E,5E,8E)-tetradeca-3,5,8-trienenitrile
CID 101282497
(Z)-pentadec-3-enenitrile
CID 139591512
3-(3,4-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 79346821
pent-3-enenitrile
CID 158010428
(E)-5-butoxypent-3-enenitrile
CID 19376961
4-(4-ethylphenyl)but-3-enenitrile
CID 170799212
2-(hex-2-enylamino)ethanol
CID 173239159
3-methyl-N-propylbut-2-en-1-amine
CID 55206819

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile?
The IUPAC name of (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile (CID 143155221) is (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile.
What is the SMILES notation for (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile?
The canonical SMILES for (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile is CCCNC/C=C\C/C=C\CC#N.
What is the InChIKey of (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile?
The InChIKey is GZQCDPWNGBUORD-NIOMPZRHSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-10-13-11-8-6-4-3-5-7-9-12/h3,5-6,8,13H,2,4,7,10-11H2,1H3/b5-3-,8-6-.
What are the key properties of (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile?
(3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile has a molecular weight of 178.28 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6Z)-8-(propylamino)octa-3,6-dienenitrile is sourced from PubChem (CID 143155221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).