4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine

C13H18N2O2 — CID 163487954

IUPAC4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine
SMILESNC1=CCC(OCOC2=CC=C(N)CC2)C=C1
InChIInChI=1S/C13H18N2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-3,5,7,12H,4,6,8-9,14-15H2
InChIKeyCKDWKLGLZDCSMF-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.67
Rot. Bonds4

About 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine

4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine (PubChem CID 163487954) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine
PubChem CID163487954
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine
SMILESNC1=CCC(OCOC2=CC=C(N)CC2)C=C1
InChIInChI=1S/C13H18N2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-3,5,7,12H,4,6,8-9,14-15H2
InChIKeyCKDWKLGLZDCSMF-UHFFFAOYSA-N
XLogP1.67
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-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

Related Compounds

4-ethoxycyclohexa-1,5-dien-1-amine
CID 67628843
4-(4-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 153236521
4-[3-(4-aminocyclohexa-2,4-dien-1-yl)oxypropoxy]aniline
CID 145290966
5-(methoxymethoxy)-2-methylcyclohexa-1,3-diene
CID 130351223
CID 89153959
CID 89153959
CID 123864821
CID 123864821
4-[3-(4-aminocyclohexa-1,3-dien-1-yl)oxyphenoxy]cyclohexa-1,3-dien-1-amine
CID 53427797
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040
2-[4-(2-hydroxyethoxy)cyclohexa-2,4-dien-1-yl]oxyethanol
CID 173470509
4-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 89153783
4-[(E)-6-methylhept-2-en-2-yl]cyclohexa-1,5-dien-1-amine
CID 143311445
4-[1-(5-chloroindol-1-yl)-2-methylpropan-2-yl]oxycyclohexa-1,5-dien-1-amine
CID 118461713

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine (CID 163487954) is 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine is NC1=CCC(OCOC2=CC=C(N)CC2)C=C1.
What is the InChIKey of 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine?
The InChIKey is CKDWKLGLZDCSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-3,5,7,12H,4,6,8-9,14-15H2.
What are the key properties of 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine?
4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine has a molecular weight of 234.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexa-2,4-dien-1-yl)oxymethoxy]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163487954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).