(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline

C26H41N3 — CID 142349780

IUPAC(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline
SMILESC=C(C)c1cc(NC)c(C)cc1C.C=C/C=C(/C)C(=C)C#N.CCC(C)CCN
InChIInChI=1S/C12H17N.C8H9N.C6H15N/c1-8(2)11-7-12(13-5)10(4)6-9(11)3;1-4-5-7(2)8(3)6-9;1-3-6(2)4-5-7/h6-7,13H,1H2,2-5H3;4-5H,1,3H2,2H3;6H,3-5,7H2,1-2H3/b;7-5-;
InChIKeyWHXUAHMOIDEIKT-IQGCDTTGSA-N
MW395.64 g/mol
LogP6.96
Rot. Bonds7

About (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline

(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline (PubChem CID 142349780) has the molecular formula C26H41N3 and a molecular weight of 395.64 g/mol. Its IUPAC name is (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline.

Molecular Properties

Compound Name(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline
PubChem CID142349780
Molecular FormulaC26H41N3
Molecular Weight395.64 g/mol
Exact Mass395.33
IUPAC Name(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline
SMILESC=C(C)c1cc(NC)c(C)cc1C.C=C/C=C(/C)C(=C)C#N.CCC(C)CCN
InChIInChI=1S/C12H17N.C8H9N.C6H15N/c1-8(2)11-7-12(13-5)10(4)6-9(11)3;1-4-5-7(2)8(3)6-9;1-3-6(2)4-5-7/h6-7,13H,1H2,2-5H3;4-5H,1,3H2,2H3;6H,3-5,7H2,1-2H3/b;7-5-;
InChIKeyWHXUAHMOIDEIKT-IQGCDTTGSA-N
XLogP6.96
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 56.96
H-Bond Donors ≤ 52
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)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline?
The IUPAC name of (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline (CID 142349780) is (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline.
What is the SMILES notation for (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline?
The canonical SMILES for (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline is C=C(C)c1cc(NC)c(C)cc1C.C=C/C=C(/C)C(=C)C#N.CCC(C)CCN.
What is the InChIKey of (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline?
The InChIKey is WHXUAHMOIDEIKT-IQGCDTTGSA-N. The full InChI is InChI=1S/C12H17N.C8H9N.C6H15N/c1-8(2)11-7-12(13-5)10(4)6-9(11)3;1-4-5-7(2)8(3)6-9;1-3-6(2)4-5-7/h6-7,13H,1H2,2-5H3;4-5H,1,3H2,2H3;6H,3-5,7H2,1-2H3/b;7-5-;.
What are the key properties of (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline?
(3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline has a molecular weight of 395.64 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-methyl-2-methylidenehexa-3,5-dienenitrile;3-methylpentan-1-amine;N,2,4-trimethyl-5-prop-1-en-2-ylaniline is sourced from PubChem (CID 142349780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).