1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol

C13H17NO2 — CID 107469362

IUPAC1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cccc(OC)c1N
InChIInChI=1S/C13H17NO2/c1-3-4-5-8-11(15)10-7-6-9-12(16-2)13(10)14/h6-7,9,11,15H,5,8,14H2,1-2H3
InChIKeyBQYBGGIGEYMEHN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.11
Rot. Bonds4

About 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol

1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol (PubChem CID 107469362) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol.

Molecular Properties

Compound Name1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol
PubChem CID107469362
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol
SMILESCC#CCCC(O)c1cccc(OC)c1N
InChIInChI=1S/C13H17NO2/c1-3-4-5-8-11(15)10-7-6-9-12(16-2)13(10)14/h6-7,9,11,15H,5,8,14H2,1-2H3
InChIKeyBQYBGGIGEYMEHN-UHFFFAOYSA-N
XLogP2.11
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol 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

1-(2-amino-3-methoxyphenyl)propane-1,3-diol
CID 105450647
1-(2-amino-3-methoxyphenyl)butan-1-ol
CID 105449196
1-(2-amino-3-methoxyphenyl)-4,4,4-trifluorobutan-1-ol
CID 107469294
1-(2-methoxyphenyl)hex-4-ynylhydrazine
CID 105191206
1-[2-(trifluoromethoxy)phenyl]hex-4-yn-1-ol
CID 104809460
1-(2,3-dichlorophenyl)hex-4-yn-1-ol
CID 104809418
1-(2-amino-3-methoxyphenyl)-2-(4-chlorophenyl)ethanol
CID 107469515
1-(2-bromo-3-fluorophenyl)hex-4-yn-1-ol
CID 115833631
1-(2-methoxyphenyl)-N-propylhex-4-yn-1-amine
CID 113455163
1-(2-fluoro-6-methoxyphenyl)hex-4-yn-1-amine
CID 104806950
1-(2,6-dimethylphenyl)hex-4-yn-1-ol
CID 104809723
(2-amino-3-methoxyphenyl)-(2-fluoro-3-methoxyphenyl)methanol
CID 107469597

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol?
The IUPAC name of 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol (CID 107469362) is 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol.
What is the SMILES notation for 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol?
The canonical SMILES for 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol is CC#CCCC(O)c1cccc(OC)c1N.
What is the InChIKey of 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol?
The InChIKey is BQYBGGIGEYMEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-5-8-11(15)10-7-6-9-12(16-2)13(10)14/h6-7,9,11,15H,5,8,14H2,1-2H3.
What are the key properties of 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol?
1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol has a molecular weight of 219.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methoxyphenyl)hex-4-yn-1-ol is sourced from PubChem (CID 107469362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).