N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine

C13H17N3 — CID 176544357

IUPACN'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine
SMILES[H]/N=C1\C=C(C)C(NCNC=C=C)=C\C1=C\C
InChIInChI=1S/C13H17N3/c1-4-6-15-9-16-13-8-11(5-2)12(14)7-10(13)3/h5-8,14-16H,1,9H2,2-3H3/b11-5-,14-12+
InChIKeyPTBRRFWBVFAUFZ-AHMRWDIVSA-N
MW215.30 g/mol
LogP2.23
Rot. Bonds4

About N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine

N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine (PubChem CID 176544357) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine.

Molecular Properties

Compound NameN'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine
PubChem CID176544357
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC NameN'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine
SMILES[H]/N=C1\C=C(C)C(NCNC=C=C)=C\C1=C\C
InChIInChI=1S/C13H17N3/c1-4-6-15-9-16-13-8-11(5-2)12(14)7-10(13)3/h5-8,14-16H,1,9H2,2-3H3/b11-5-,14-12+
InChIKeyPTBRRFWBVFAUFZ-AHMRWDIVSA-N
XLogP2.23
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine?
The IUPAC name of N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine (CID 176544357) is N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine.
What is the SMILES notation for N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine?
The canonical SMILES for N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine is [H]/N=C1\C=C(C)C(NCNC=C=C)=C\C1=C\C.
What is the InChIKey of N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine?
The InChIKey is PTBRRFWBVFAUFZ-AHMRWDIVSA-N. The full InChI is InChI=1S/C13H17N3/c1-4-6-15-9-16-13-8-11(5-2)12(14)7-10(13)3/h5-8,14-16H,1,9H2,2-3H3/b11-5-,14-12+.
What are the key properties of N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine?
N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine has a molecular weight of 215.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-3-ethylidene-4-imino-6-methylcyclohexa-1,5-dien-1-yl]-N-propa-1,2-dienylmethanediamine is sourced from PubChem (CID 176544357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).