3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine

C28H42N2O2 — CID 153349242

IUPAC3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine
SMILESCC/C=C\C=C/CCOCC1=CC(CN)=C(OC2C=CC=CC=C2)C(NCCCC)CC1
InChIInChI=1S/C28H42N2O2/c1-3-5-7-8-11-14-20-31-23-24-17-18-27(30-19-6-4-2)28(25(21-24)22-29)32-26-15-12-9-10-13-16-26/h5,7-13,15-16,21,26-27,30H,3-4,6,14,17-20,22-23,29H2,1-2H3/b7-5-,11-8-
InChIKeyACSLYJWSCUBWAC-HRTWQDJISA-N
MW438.66 g/mol
LogP5.67
Rot. Bonds14

About 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine

3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine (PubChem CID 153349242) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine
PubChem CID153349242
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine
SMILESCC/C=C\C=C/CCOCC1=CC(CN)=C(OC2C=CC=CC=C2)C(NCCCC)CC1
InChIInChI=1S/C28H42N2O2/c1-3-5-7-8-11-14-20-31-23-24-17-18-27(30-19-6-4-2)28(25(21-24)22-29)32-26-15-12-9-10-13-16-26/h5,7-13,15-16,21,26-27,30H,3-4,6,14,17-20,22-23,29H2,1-2H3/b7-5-,11-8-
InChIKeyACSLYJWSCUBWAC-HRTWQDJISA-N
XLogP5.67
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

ethane;(2R)-2-[[4-[(Z,2E)-2-ethylidenehex-3-enoxy]cyclohepta-1,3,6-trien-1-yl]oxymethyl]pyrrolidine
CID 143435316
3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine;ethane
CID 153349241

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine?
The IUPAC name of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine (CID 153349242) is 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine.
What is the SMILES notation for 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine?
The canonical SMILES for 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine is CC/C=C\C=C/CCOCC1=CC(CN)=C(OC2C=CC=CC=C2)C(NCCCC)CC1.
What is the InChIKey of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine?
The InChIKey is ACSLYJWSCUBWAC-HRTWQDJISA-N. The full InChI is InChI=1S/C28H42N2O2/c1-3-5-7-8-11-14-20-31-23-24-17-18-27(30-19-6-4-2)28(25(21-24)22-29)32-26-15-12-9-10-13-16-26/h5,7-13,15-16,21,26-27,30H,3-4,6,14,17-20,22-23,29H2,1-2H3/b7-5-,11-8-.
What are the key properties of 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine?
3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine has a molecular weight of 438.66 g/mol, XLogP of 5.67, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butyl-2-cyclohepta-2,4,6-trien-1-yloxy-5-[[(3Z,5Z)-octa-3,5-dienoxy]methyl]cyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 153349242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).