[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride

C17H28ClNO2 — CID 162517103

IUPAC[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
SMILESC[NH2+]CCC(c1ccc(OC)cc1)C1(O)CCCCC1.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-18-13-10-16(17(19)11-4-3-5-12-17)14-6-8-15(20-2)9-7-14;/h6-9,16,18-19H,3-5,10-13H2,1-2H3;1H
InChIKeyHRMJJQWYIYHTDY-UHFFFAOYSA-N
MW313.87 g/mol
LogP-0.94
Rot. Bonds6

About [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride

[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride (PubChem CID 162517103) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride.

Molecular Properties

Compound Name[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
PubChem CID162517103
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride
SMILESC[NH2+]CCC(c1ccc(OC)cc1)C1(O)CCCCC1.[Cl-]
InChIInChI=1S/C17H27NO2.ClH/c1-18-13-10-16(17(19)11-4-3-5-12-17)14-6-8-15(20-2)9-7-14;/h6-9,16,18-19H,3-5,10-13H2,1-2H3;1H
InChIKeyHRMJJQWYIYHTDY-UHFFFAOYSA-N
XLogP-0.94
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride 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 [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride?
The IUPAC name of [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride (CID 162517103) is [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride.
What is the SMILES notation for [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride?
The canonical SMILES for [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride is C[NH2+]CCC(c1ccc(OC)cc1)C1(O)CCCCC1.[Cl-].
What is the InChIKey of [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride?
The InChIKey is HRMJJQWYIYHTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-18-13-10-16(17(19)11-4-3-5-12-17)14-6-8-15(20-2)9-7-14;/h6-9,16,18-19H,3-5,10-13H2,1-2H3;1H.
What are the key properties of [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride?
[3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride has a molecular weight of 313.87 g/mol, XLogP of -0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxycyclohexyl)-3-(4-methoxyphenyl)propyl]-methylazanium chloride is sourced from PubChem (CID 162517103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).