(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile

C12H18N2O — CID 144782774

IUPAC(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)N(C)CCC(C)O
InChIInChI=1S/C12H18N2O/c1-10(9-13)5-6-11(2)14(4)8-7-12(3)15/h5-6,12,15H,1-2,7-8H2,3-4H3/b6-5-
InChIKeyGHYGWPWJSPUZFP-WAYWQWQTSA-N
MW206.29 g/mol
LogP1.84
Rot. Bonds6

About (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile

(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile (PubChem CID 144782774) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile
PubChem CID144782774
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C\C(=C)N(C)CCC(C)O
InChIInChI=1S/C12H18N2O/c1-10(9-13)5-6-11(2)14(4)8-7-12(3)15/h5-6,12,15H,1-2,7-8H2,3-4H3/b6-5-
InChIKeyGHYGWPWJSPUZFP-WAYWQWQTSA-N
XLogP1.84
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile (CID 144782774) is (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C\C(=C)N(C)CCC(C)O.
What is the InChIKey of (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is GHYGWPWJSPUZFP-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10(9-13)5-6-11(2)14(4)8-7-12(3)15/h5-6,12,15H,1-2,7-8H2,3-4H3/b6-5-.
What are the key properties of (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile?
(3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 206.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[3-hydroxybutyl(methyl)amino]-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 144782774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).