1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol

C17H28N2O2 — CID 65283726

IUPAC1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
SMILESCC1(C)CCCN(CC(O)COc2cccc(N)c2)CC1
InChIInChI=1S/C17H28N2O2/c1-17(2)7-4-9-19(10-8-17)12-15(20)13-21-16-6-3-5-14(18)11-16/h3,5-6,11,15,20H,4,7-10,12-13,18H2,1-2H3
InChIKeyYKWPFOBTTHCZJK-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.52
Rot. Bonds5

About 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol

1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol (PubChem CID 65283726) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
PubChem CID65283726
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
SMILESCC1(C)CCCN(CC(O)COc2cccc(N)c2)CC1
InChIInChI=1S/C17H28N2O2/c1-17(2)7-4-9-19(10-8-17)12-15(20)13-21-16-6-3-5-14(18)11-16/h3,5-6,11,15,20H,4,7-10,12-13,18H2,1-2H3
InChIKeyYKWPFOBTTHCZJK-UHFFFAOYSA-N
XLogP2.52
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
1-(3-aminophenoxy)-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 43364505
3-[3-(4,4-dimethylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 62936389
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
1-(3-aminophenoxy)-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43364555
1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol
CID 63603134
1-(3-aminophenoxy)-3-(3-methylpyrrolidin-1-yl)propan-2-ol
CID 61223978
1-(3-aminophenoxy)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581117
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
CID 106667883
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
1-(3-aminophenoxy)-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 114797133

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol?
The IUPAC name of 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol (CID 65283726) is 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol is CC1(C)CCCN(CC(O)COc2cccc(N)c2)CC1.
What is the InChIKey of 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol?
The InChIKey is YKWPFOBTTHCZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-17(2)7-4-9-19(10-8-17)12-15(20)13-21-16-6-3-5-14(18)11-16/h3,5-6,11,15,20H,4,7-10,12-13,18H2,1-2H3.
What are the key properties of 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol?
1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol has a molecular weight of 292.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol is sourced from PubChem (CID 65283726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).