2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol

C17H21NO3 — CID 43693728

IUPAC2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol
SMILESCCCOc1cccc(NC(C)c2cc(O)ccc2O)c1
InChIInChI=1S/C17H21NO3/c1-3-9-21-15-6-4-5-13(10-15)18-12(2)16-11-14(19)7-8-17(16)20/h4-8,10-12,18-20H,3,9H2,1-2H3
InChIKeyYKODAPKWPMDFOL-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.06
Rot. Bonds6

About 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol

2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol (PubChem CID 43693728) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol
PubChem CID43693728
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol
SMILESCCCOc1cccc(NC(C)c2cc(O)ccc2O)c1
InChIInChI=1S/C17H21NO3/c1-3-9-21-15-6-4-5-13(10-15)18-12(2)16-11-14(19)7-8-17(16)20/h4-8,10-12,18-20H,3,9H2,1-2H3
InChIKeyYKODAPKWPMDFOL-UHFFFAOYSA-N
XLogP4.06
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-propoxyanilino)ethyl]benzene-1,4-diol
CID 62329504
2-[1-(3-ethoxyanilino)ethyl]phenol
CID 54865033
4-[1-(3-propoxyanilino)propyl]phenol
CID 43693694
4-methyl-2-[1-(4-propoxyanilino)ethyl]phenol
CID 62327278
2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43204592
2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
N-[1-(4-chlorophenyl)ethyl]-3-propoxyaniline
CID 43693690
N-[1-(5-methylthiophen-2-yl)ethyl]-3-propoxyaniline
CID 43693725
N-heptan-2-yl-3-propoxyaniline
CID 43693607
5-fluoro-2-[1-(4-propoxyanilino)ethyl]phenol
CID 63068191
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
3-octoxy-N-propan-2-ylaniline
CID 139718157

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol (CID 43693728) is 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol is CCCOc1cccc(NC(C)c2cc(O)ccc2O)c1.
What is the InChIKey of 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol?
The InChIKey is YKODAPKWPMDFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-9-21-15-6-4-5-13(10-15)18-12(2)16-11-14(19)7-8-17(16)20/h4-8,10-12,18-20H,3,9H2,1-2H3.
What are the key properties of 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol?
2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol has a molecular weight of 287.36 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 43693728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).