2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol

C16H25NO — CID 71035493

IUPAC2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCC1=CCC(NC(O)CC2CCC=CCC2)C=C1
InChIInChI=1S/C16H25NO/c1-13-8-10-15(11-9-13)17-16(18)12-14-6-4-2-3-5-7-14/h2-3,8-10,14-18H,4-7,11-12H2,1H3
InChIKeySXCABYZVPNJZES-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.31
Rot. Bonds4

About 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol

2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol (PubChem CID 71035493) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol
PubChem CID71035493
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol
SMILESCC1=CCC(NC(O)CC2CCC=CCC2)C=C1
InChIInChI=1S/C16H25NO/c1-13-8-10-15(11-9-13)17-16(18)12-14-6-4-2-3-5-7-14/h2-3,8-10,14-18H,4-7,11-12H2,1H3
InChIKeySXCABYZVPNJZES-UHFFFAOYSA-N
XLogP3.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol 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 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol?
The IUPAC name of 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol (CID 71035493) is 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol.
What is the SMILES notation for 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol?
The canonical SMILES for 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol is CC1=CCC(NC(O)CC2CCC=CCC2)C=C1.
What is the InChIKey of 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol?
The InChIKey is SXCABYZVPNJZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-8-10-15(11-9-13)17-16(18)12-14-6-4-2-3-5-7-14/h2-3,8-10,14-18H,4-7,11-12H2,1H3.
What are the key properties of 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol?
2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol has a molecular weight of 247.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol is sourced from PubChem (CID 71035493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).