(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine

C13H21NO — CID 134268221

IUPAC(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine
SMILESC/C=C\CNCC1CC=CC=C1OCC
InChIInChI=1S/C13H21NO/c1-3-5-10-14-11-12-8-6-7-9-13(12)15-4-2/h3,5-7,9,12,14H,4,8,10-11H2,1-2H3/b5-3-
InChIKeyXKGCCDRXEOIWSJ-HYXAFXHYSA-N
MW207.32 g/mol
LogP2.65
Rot. Bonds6

About (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine

(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine (PubChem CID 134268221) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine
PubChem CID134268221
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine
SMILESC/C=C\CNCC1CC=CC=C1OCC
InChIInChI=1S/C13H21NO/c1-3-5-10-14-11-12-8-6-7-9-13(12)15-4-2/h3,5-7,9,12,14H,4,8,10-11H2,1-2H3/b5-3-
InChIKeyXKGCCDRXEOIWSJ-HYXAFXHYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine?
The IUPAC name of (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine (CID 134268221) is (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine.
What is the SMILES notation for (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine?
The canonical SMILES for (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine is C/C=C\CNCC1CC=CC=C1OCC.
What is the InChIKey of (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine?
The InChIKey is XKGCCDRXEOIWSJ-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-5-10-14-11-12-8-6-7-9-13(12)15-4-2/h3,5-7,9,12,14H,4,8,10-11H2,1-2H3/b5-3-.
What are the key properties of (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine?
(Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-ethoxycyclohexa-2,4-dien-1-yl)methyl]but-2-en-1-amine is sourced from PubChem (CID 134268221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).