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

C16H27N3O2 — CID 63603134

IUPAC1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)COc2cccc(N)c2)CC1(C)C
InChIInChI=1S/C16H27N3O2/c1-16(2)12-19(8-7-18(16)3)10-14(20)11-21-15-6-4-5-13(17)9-15/h4-6,9,14,20H,7-8,10-12,17H2,1-3H3
InChIKeyIUWDOWSXJGELCQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.03
Rot. Bonds5

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

1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol (PubChem CID 63603134) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol
PubChem CID63603134
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(O)COc2cccc(N)c2)CC1(C)C
InChIInChI=1S/C16H27N3O2/c1-16(2)12-19(8-7-18(16)3)10-14(20)11-21-15-6-4-5-13(17)9-15/h4-6,9,14,20H,7-8,10-12,17H2,1-3H3
InChIKeyIUWDOWSXJGELCQ-UHFFFAOYSA-N
XLogP1.03
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenoxy)-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 43364505
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
1-(3-aminophenoxy)-3-(4,4-dimethylazepan-1-yl)propan-2-ol
CID 65283726
1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
CID 106667883
1-(3-aminophenoxy)-3-(4-cyclopropylpiperazin-1-yl)propan-2-ol
CID 61439939
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-aminophenoxy)-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43364555
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-(3-aminophenoxy)-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 114797133
3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 82036982
3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
CID 103356216

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol (CID 63603134) is 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(O)COc2cccc(N)c2)CC1(C)C.
What is the InChIKey of 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol?
The InChIKey is IUWDOWSXJGELCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2)12-19(8-7-18(16)3)10-14(20)11-21-15-6-4-5-13(17)9-15/h4-6,9,14,20H,7-8,10-12,17H2,1-3H3.
What are the key properties of 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol?
1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenoxy)-3-(3,3,4-trimethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 63603134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).