4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol

C16H20N2O3 — CID 171882277

IUPAC4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H20N2O3/c17-10-9-15(19)16(20)11-1-5-13(6-2-11)21-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9-10,17-18H2
InChIKeyBGCHBNIYIUNLOR-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.80
Rot. Bonds6

About 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol

4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol (PubChem CID 171882277) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
PubChem CID171882277
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1
InChIInChI=1S/C16H20N2O3/c17-10-9-15(19)16(20)11-1-5-13(6-2-11)21-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9-10,17-18H2
InChIKeyBGCHBNIYIUNLOR-UHFFFAOYSA-N
XLogP1.80
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-(4-phenoxyphenyl)butane-1,2-diol
CID 171882229
4-[4-(4-aminobutan-2-yl)phenoxy]aniline
CID 116996697
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985
4-amino-1-(4-bromophenyl)butane-1,2-diol
CID 171882308
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
3-[4-(4-amino-1,2-dihydroxybutyl)phenoxy]propanenitrile
CID 171881959
4-(4-aminophenoxy)aniline
CID 161415647
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881183
4-[1-[4-(4-aminophenoxy)phenyl]ethyl]aniline
CID 70667408
4-(4-pentan-2-ylphenoxy)aniline
CID 19386569

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol (CID 171882277) is 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol is NCCC(O)C(O)c1ccc(Oc2ccc(N)cc2)cc1.
What is the InChIKey of 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol?
The InChIKey is BGCHBNIYIUNLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-10-9-15(19)16(20)11-1-5-13(6-2-11)21-14-7-3-12(18)4-8-14/h1-8,15-16,19-20H,9-10,17-18H2.
What are the key properties of 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol?
4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol has a molecular weight of 288.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(4-aminophenoxy)phenyl]butane-1,2-diol is sourced from PubChem (CID 171882277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).