2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol

C15H25N3O2 — CID 107213906

IUPAC2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol
SMILESCCOc1cc(N)cc(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H25N3O2/c1-2-20-15-11-13(16)10-14(12-15)18-5-3-4-17(6-7-18)8-9-19/h10-12,19H,2-9,16H2,1H3
InChIKeyAZYDDRUMADYLSD-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.17
Rot. Bonds5

About 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol

2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 107213906) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol
PubChem CID107213906
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol
SMILESCCOc1cc(N)cc(N2CCCN(CCO)CC2)c1
InChIInChI=1S/C15H25N3O2/c1-2-20-15-11-13(16)10-14(12-15)18-5-3-4-17(6-7-18)8-9-19/h10-12,19H,2-9,16H2,1H3
InChIKeyAZYDDRUMADYLSD-UHFFFAOYSA-N
XLogP1.17
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol (CID 107213906) is 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol is CCOc1cc(N)cc(N2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is AZYDDRUMADYLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-20-15-11-13(16)10-14(12-15)18-5-3-4-17(6-7-18)8-9-19/h10-12,19H,2-9,16H2,1H3.
What are the key properties of 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 279.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107213906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).