5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol

C17H23N3O3 — CID 54295134

IUPAC5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
SMILESCc1cc(Nc2ccc(N(CCO)CCO)cc2)c(N)cc1O
InChIInChI=1S/C17H23N3O3/c1-12-10-16(15(18)11-17(12)23)19-13-2-4-14(5-3-13)20(6-8-21)7-9-22/h2-5,10-11,19,21-23H,6-9,18H2,1H3
InChIKeySAGREWUCTDSIKZ-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.82
Rot. Bonds7

About 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol

5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol (PubChem CID 54295134) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol.

Molecular Properties

Compound Name5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
PubChem CID54295134
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol
SMILESCc1cc(Nc2ccc(N(CCO)CCO)cc2)c(N)cc1O
InChIInChI=1S/C17H23N3O3/c1-12-10-16(15(18)11-17(12)23)19-13-2-4-14(5-3-13)20(6-8-21)7-9-22/h2-5,10-11,19,21-23H,6-9,18H2,1H3
InChIKeySAGREWUCTDSIKZ-UHFFFAOYSA-N
XLogP1.82
TPSA101.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol?
The IUPAC name of 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol (CID 54295134) is 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol.
What is the SMILES notation for 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol?
The canonical SMILES for 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol is Cc1cc(Nc2ccc(N(CCO)CCO)cc2)c(N)cc1O.
What is the InChIKey of 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol?
The InChIKey is SAGREWUCTDSIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12-10-16(15(18)11-17(12)23)19-13-2-4-14(5-3-13)20(6-8-21)7-9-22/h2-5,10-11,19,21-23H,6-9,18H2,1H3.
What are the key properties of 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol?
5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol has a molecular weight of 317.39 g/mol, XLogP of 1.82, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[4-[bis(2-hydroxyethyl)amino]anilino]-2-methylphenol is sourced from PubChem (CID 54295134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).