1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol

C17H23NO2 — CID 158052964

IUPAC1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol
SMILESC#Cc1ccccc1OC(N)C(O)CC1(C)CCCC1
InChIInChI=1S/C17H23NO2/c1-3-13-8-4-5-9-15(13)20-16(18)14(19)12-17(2)10-6-7-11-17/h1,4-5,8-9,14,16,19H,6-7,10-12,18H2,2H3
InChIKeyFJRYUYOWGGVHLU-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.66
Rot. Bonds5

About 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol

1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol (PubChem CID 158052964) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol.

Molecular Properties

Compound Name1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol
PubChem CID158052964
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol
SMILESC#Cc1ccccc1OC(N)C(O)CC1(C)CCCC1
InChIInChI=1S/C17H23NO2/c1-3-13-8-4-5-9-15(13)20-16(18)14(19)12-17(2)10-6-7-11-17/h1,4-5,8-9,14,16,19H,6-7,10-12,18H2,2H3
InChIKeyFJRYUYOWGGVHLU-UHFFFAOYSA-N
XLogP2.66
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70528278
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benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394034
(1-methylcyclohexyl)-(2-propan-2-yloxyphenyl)methanamine
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(1-ethylcyclopentyl)-(2-propan-2-yloxyphenyl)methanamine
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N-[3-(2-ethynylphenyl)-2,3-dihydroxypropyl]acetamide
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[1-(2-methoxyphenyl)cyclopentyl]methanol
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CID 30844632

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol?
The IUPAC name of 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol (CID 158052964) is 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol.
What is the SMILES notation for 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol?
The canonical SMILES for 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol is C#Cc1ccccc1OC(N)C(O)CC1(C)CCCC1.
What is the InChIKey of 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol?
The InChIKey is FJRYUYOWGGVHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-13-8-4-5-9-15(13)20-16(18)14(19)12-17(2)10-6-7-11-17/h1,4-5,8-9,14,16,19H,6-7,10-12,18H2,2H3.
What are the key properties of 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol?
1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol has a molecular weight of 273.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(2-ethynylphenoxy)-3-(1-methylcyclopentyl)propan-2-ol is sourced from PubChem (CID 158052964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).