2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane

C18H27NO — CID 114521875

IUPAC2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane
SMILESCC(C)C1(c2cccc(OC3CC3)c2)CCCCCN1
InChIInChI=1S/C18H27NO/c1-14(2)18(11-4-3-5-12-19-18)15-7-6-8-17(13-15)20-16-9-10-16/h6-8,13-14,16,19H,3-5,9-12H2,1-2H3
InChIKeyCTKPSHJYJMRFIT-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.24
Rot. Bonds4

About 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane

2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane (PubChem CID 114521875) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane.

Molecular Properties

Compound Name2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane
PubChem CID114521875
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane
SMILESCC(C)C1(c2cccc(OC3CC3)c2)CCCCCN1
InChIInChI=1S/C18H27NO/c1-14(2)18(11-4-3-5-12-19-18)15-7-6-8-17(13-15)20-16-9-10-16/h6-8,13-14,16,19H,3-5,9-12H2,1-2H3
InChIKeyCTKPSHJYJMRFIT-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane 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

2-(3-cyclobutylphenyl)-2-propan-2-ylazepane
CID 114603856
2-(3-bromophenyl)-2-propan-2-ylazepane
CID 115059411
2-(3-chlorophenyl)-2-propan-2-ylpiperidine
CID 115058678
1-[1-(3-cyclopropyloxyphenyl)cyclopropyl]ethanamine
CID 117309977
2-propan-2-yl-2-(4-propan-2-ylphenyl)azepane
CID 79116630
2-(2,6-difluorophenyl)-2-propan-2-ylazepane
CID 79118040
4-(3-cyclopropyloxyphenyl)-4-fluorocyclohexan-1-amine
CID 114523630
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpyrrolidine
CID 66467199
1-[amino-(3-cyclopropyloxyphenyl)methyl]-N,N-dimethylcyclopentan-1-amine
CID 114521860
1-(3-cyclopropyloxyphenyl)-3-(2-methylpropyl)cyclohexan-1-ol
CID 107429676
2-(3-methoxyphenyl)-2-methylpiperidine
CID 83532633
(3-cyclopropyloxyphenyl)-(1-methoxycycloheptyl)methanol
CID 114521465

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane?
The IUPAC name of 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane (CID 114521875) is 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane.
What is the SMILES notation for 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane?
The canonical SMILES for 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane is CC(C)C1(c2cccc(OC3CC3)c2)CCCCCN1.
What is the InChIKey of 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane?
The InChIKey is CTKPSHJYJMRFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14(2)18(11-4-3-5-12-19-18)15-7-6-8-17(13-15)20-16-9-10-16/h6-8,13-14,16,19H,3-5,9-12H2,1-2H3.
What are the key properties of 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane?
2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane has a molecular weight of 273.42 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyloxyphenyl)-2-propan-2-ylazepane is sourced from PubChem (CID 114521875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).