1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol

C18H25NO2 — CID 25167361

IUPAC1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol
SMILESCC(CN)Oc1cccc(C#CC2(O)CCCCCC2)c1
InChIInChI=1S/C18H25NO2/c1-15(14-19)21-17-8-6-7-16(13-17)9-12-18(20)10-4-2-3-5-11-18/h6-8,13,15,20H,2-5,10-11,14,19H2,1H3
InChIKeyZHPYUDAMOJYCJF-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.85
Rot. Bonds3

About 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol

1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol (PubChem CID 25167361) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol
PubChem CID25167361
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol
SMILESCC(CN)Oc1cccc(C#CC2(O)CCCCCC2)c1
InChIInChI=1S/C18H25NO2/c1-15(14-19)21-17-8-6-7-16(13-17)9-12-18(20)10-4-2-3-5-11-18/h6-8,13,15,20H,2-5,10-11,14,19H2,1H3
InChIKeyZHPYUDAMOJYCJF-UHFFFAOYSA-N
XLogP2.85
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminopropan-2-yloxy)benzonitrile
CID 82224541
1-(2-naphthalen-2-ylethynyl)cyclohexan-1-ol
CID 24795543
3-(3-butan-2-yloxyphenyl)prop-2-yn-1-amine
CID 60801175
2-[3-hydroxy-3-[2-(3-methoxyphenyl)ethynyl]cyclohexyl]acetamide
CID 71073945
1-[2-(4-propan-2-ylphenyl)ethynyl]cyclohexan-1-ol
CID 45276566
2-[3-(cyclohexylmethoxy)phenoxy]propan-1-amine
CID 67316667
1-[2-[4-[2-[4-[4-[4-[2-[3-[2-(1-hydroxycyclohexyl)ethynyl]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenyl]ethynyl]cyclohexan-1-ol
CID 20521071
1-[[(3-propan-2-yloxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 62866200
4-(3-butan-2-yloxyphenyl)but-3-yn-1-ol
CID 60802171
3-(1-hydroxypropan-2-yloxy)benzonitrile
CID 126975960
4-[3-(4-methylpentan-2-yloxy)phenyl]but-3-yn-1-ol
CID 114284916
N,N-dimethyl-2-[3-(2-phenylethynyl)phenoxy]propan-1-amine
CID 54376621

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol?
The IUPAC name of 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol (CID 25167361) is 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol?
The canonical SMILES for 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol is CC(CN)Oc1cccc(C#CC2(O)CCCCCC2)c1.
What is the InChIKey of 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol?
The InChIKey is ZHPYUDAMOJYCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-15(14-19)21-17-8-6-7-16(13-17)9-12-18(20)10-4-2-3-5-11-18/h6-8,13,15,20H,2-5,10-11,14,19H2,1H3.
What are the key properties of 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol?
1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol has a molecular weight of 287.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1-aminopropan-2-yloxy)phenyl]ethynyl]cycloheptan-1-ol is sourced from PubChem (CID 25167361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).