(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine

C16H23N3 — CID 172607366

IUPAC(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine
SMILESC=CC1=CC(CCN/C(N=C)=C(C)\C=N\C)=CCC1
InChIInChI=1S/C16H23N3/c1-5-14-7-6-8-15(11-14)9-10-19-16(18-4)13(2)12-17-3/h5,8,11-12,19H,1,4,6-7,9-10H2,2-3H3/b16-13-,17-12+
InChIKeyIHTVTFAQKVZKOH-NAAPFNDISA-N
MW257.38 g/mol
LogP3.43
Rot. Bonds7

About (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine

(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine (PubChem CID 172607366) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine
PubChem CID172607366
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine
SMILESC=CC1=CC(CCN/C(N=C)=C(C)\C=N\C)=CCC1
InChIInChI=1S/C16H23N3/c1-5-14-7-6-8-15(11-14)9-10-19-16(18-4)13(2)12-17-3/h5,8,11-12,19H,1,4,6-7,9-10H2,2-3H3/b16-13-,17-12+
InChIKeyIHTVTFAQKVZKOH-NAAPFNDISA-N
XLogP3.43
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine?
The IUPAC name of (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine (CID 172607366) is (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine is C=CC1=CC(CCN/C(N=C)=C(C)\C=N\C)=CCC1.
What is the InChIKey of (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine?
The InChIKey is IHTVTFAQKVZKOH-NAAPFNDISA-N. The full InChI is InChI=1S/C16H23N3/c1-5-14-7-6-8-15(11-14)9-10-19-16(18-4)13(2)12-17-3/h5,8,11-12,19H,1,4,6-7,9-10H2,2-3H3/b16-13-,17-12+.
What are the key properties of (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine?
(E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(5-ethenylcyclohexa-1,5-dien-1-yl)ethyl]-2-methyl-1-(methylideneamino)-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 172607366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).