5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol

C17H26ClNO2 — CID 70468090

IUPAC5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol
SMILESCCC(O)(CC(C)(N)C1(c2ccc(Cl)cc2)CCC1)OC
InChIInChI=1S/C17H26ClNO2/c1-4-17(20,21-3)12-15(2,19)16(10-5-11-16)13-6-8-14(18)9-7-13/h6-9,20H,4-5,10-12,19H2,1-3H3
InChIKeyXAXGICPUORPDOG-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.61
Rot. Bonds6

About 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol

5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol (PubChem CID 70468090) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol.

Molecular Properties

Compound Name5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol
PubChem CID70468090
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol
SMILESCCC(O)(CC(C)(N)C1(c2ccc(Cl)cc2)CCC1)OC
InChIInChI=1S/C17H26ClNO2/c1-4-17(20,21-3)12-15(2,19)16(10-5-11-16)13-6-8-14(18)9-7-13/h6-9,20H,4-5,10-12,19H2,1-3H3
InChIKeyXAXGICPUORPDOG-UHFFFAOYSA-N
XLogP3.61
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol?
The IUPAC name of 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol (CID 70468090) is 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol.
What is the SMILES notation for 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol?
The canonical SMILES for 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol is CCC(O)(CC(C)(N)C1(c2ccc(Cl)cc2)CCC1)OC.
What is the InChIKey of 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol?
The InChIKey is XAXGICPUORPDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-4-17(20,21-3)12-15(2,19)16(10-5-11-16)13-6-8-14(18)9-7-13/h6-9,20H,4-5,10-12,19H2,1-3H3.
What are the key properties of 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol?
5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol has a molecular weight of 311.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-[1-(4-chlorophenyl)cyclobutyl]-3-methoxyhexan-3-ol is sourced from PubChem (CID 70468090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).