1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol

C16H27N3O2 — CID 82135912

IUPAC1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol
SMILESCCOc1ccc(C(O)CCN2CCCNCC2)cc1N
InChIInChI=1S/C16H27N3O2/c1-2-21-16-5-4-13(12-14(16)17)15(20)6-10-19-9-3-7-18-8-11-19/h4-5,12,15,18,20H,2-3,6-11,17H2,1H3
InChIKeyOOUKAFNAGZZOKR-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.39
Rot. Bonds6

About 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol

1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol (PubChem CID 82135912) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol
PubChem CID82135912
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol
SMILESCCOc1ccc(C(O)CCN2CCCNCC2)cc1N
InChIInChI=1S/C16H27N3O2/c1-2-21-16-5-4-13(12-14(16)17)15(20)6-10-19-9-3-7-18-8-11-19/h4-5,12,15,18,20H,2-3,6-11,17H2,1H3
InChIKeyOOUKAFNAGZZOKR-UHFFFAOYSA-N
XLogP1.39
TPSA70.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-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-(3-amino-4-methoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol
CID 82135890
1-(3-amino-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82135922
1-(3,4-diethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82073667
1-(3-amino-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064900
1-(3,4-diethoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-ol
CID 82073664
3-piperazin-1-yl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-ol
CID 82073590
1-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 82073403
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-piperazin-1-ylpropan-1-ol
CID 82074067
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
1-(4-methylsulfonylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82265087
1-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82093877
3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
CID 82136479

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol?
The IUPAC name of 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol (CID 82135912) is 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol.
What is the SMILES notation for 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol?
The canonical SMILES for 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol is CCOc1ccc(C(O)CCN2CCCNCC2)cc1N.
What is the InChIKey of 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol?
The InChIKey is OOUKAFNAGZZOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-2-21-16-5-4-13(12-14(16)17)15(20)6-10-19-9-3-7-18-8-11-19/h4-5,12,15,18,20H,2-3,6-11,17H2,1H3.
What are the key properties of 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol?
1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethoxyphenyl)-3-(1,4-diazepan-1-yl)propan-1-ol is sourced from PubChem (CID 82135912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).