(3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine

C13H18N2O — CID 144542667

IUPAC(3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine
SMILESC=C(N)/C=C\C(=C)NC1=CC=C(OC)CC1
InChIInChI=1S/C13H18N2O/c1-10(14)4-5-11(2)15-12-6-8-13(16-3)9-7-12/h4-6,8,15H,1-2,7,9,14H2,3H3/b5-4-
InChIKeyJVBTZRUKVFXVON-PLNGDYQASA-N
MW218.30 g/mol
LogP2.33
Rot. Bonds5

About (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine

(3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine (PubChem CID 144542667) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine
PubChem CID144542667
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine
SMILESC=C(N)/C=C\C(=C)NC1=CC=C(OC)CC1
InChIInChI=1S/C13H18N2O/c1-10(14)4-5-11(2)15-12-6-8-13(16-3)9-7-12/h4-6,8,15H,1-2,7,9,14H2,3H3/b5-4-
InChIKeyJVBTZRUKVFXVON-PLNGDYQASA-N
XLogP2.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine with MolForge

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Related Compounds

4-fluoro-1-N-(5-methoxypent-1-en-2-yl)cyclohexa-1,3-diene-1,3-diamine
CID 146298722
4-methoxy-N-methylcyclohexa-1,3-dien-1-amine
CID 68056392
4-N-cyclohexa-1,3-dien-1-yl-2-methoxycyclohexa-1,3-diene-1,4-diamine
CID 68200179
N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine
CID 142040765
2-[(4-Methoxycyclohexa-1,3-dien-1-yl)amino]ethyl-methylazanide
CID 142040884
N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 162686620
Ethane;4-methoxycyclohexa-1,3-dien-1-amine
CID 168256109
N,N-dimethylmethanamine;4-methoxycyclohexa-1,3-dien-1-amine
CID 169232735
N'-(4-methoxycyclohexa-1,3-dien-1-yl)ethane-1,2-diamine
CID 142040917

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine?
The IUPAC name of (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine (CID 144542667) is (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine is C=C(N)/C=C\C(=C)NC1=CC=C(OC)CC1.
What is the InChIKey of (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine?
The InChIKey is JVBTZRUKVFXVON-PLNGDYQASA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(14)4-5-11(2)15-12-6-8-13(16-3)9-7-12/h4-6,8,15H,1-2,7,9,14H2,3H3/b5-4-.
What are the key properties of (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine?
(3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine has a molecular weight of 218.30 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-N-(4-methoxycyclohexa-1,3-dien-1-yl)hexa-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 144542667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).