1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol

C13H21NO3 — CID 101326302

IUPAC1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol
SMILESCCCCc1ccc(O)cc1CNC(C)(O)O
InChIInChI=1S/C13H21NO3/c1-3-4-5-10-6-7-12(15)8-11(10)9-14-13(2,16)17/h6-8,14-17H,3-5,9H2,1-2H3
InChIKeyOMNLCNFIJYESFE-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.48
Rot. Bonds6

About 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol

1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol (PubChem CID 101326302) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol.

Molecular Properties

Compound Name1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol
PubChem CID101326302
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol
SMILESCCCCc1ccc(O)cc1CNC(C)(O)O
InChIInChI=1S/C13H21NO3/c1-3-4-5-10-6-7-12(15)8-11(10)9-14-13(2,16)17/h6-8,14-17H,3-5,9H2,1-2H3
InChIKeyOMNLCNFIJYESFE-UHFFFAOYSA-N
XLogP1.48
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol 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-[1,1-dihydroxyethyl-[(5-hydroxy-2-pentylphenyl)methyl]amino]ethane-1,1-diol
CID 101326356
3-butyl-4-(2-butyl-4-hydroxyphenyl)phenol
CID 23353932
3-bromo-4-butylphenol
CID 20571557
4-bromo-3-hexylphenol
CID 15007737
3-[5-(2-butyl-5-hydroxyphenyl)-3,3-dimethoxypentyl]-4-methylphenol
CID 134510319
4-tricosylbenzene-1,3-diol
CID 101133990
2-tridecylbenzene-1,4-diol
CID 19033717
3-decyl-4-[2-(2-decyl-4-hydroxyphenyl)butan-2-yl]phenol
CID 163939589
2-hexadecyl-4-hydroxybenzenesulfonic acid
CID 101301390
sodium 2-dodecylbenzene-1,4-diol
CID 23460783
3-methyl-4-octylphenol
CID 67863636
CID 70568956
CID 70568956

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol?
The IUPAC name of 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol (CID 101326302) is 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol.
What is the SMILES notation for 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol?
The canonical SMILES for 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol is CCCCc1ccc(O)cc1CNC(C)(O)O.
What is the InChIKey of 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol?
The InChIKey is OMNLCNFIJYESFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-4-5-10-6-7-12(15)8-11(10)9-14-13(2,16)17/h6-8,14-17H,3-5,9H2,1-2H3.
What are the key properties of 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol?
1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol has a molecular weight of 239.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butyl-5-hydroxyphenyl)methylamino]ethane-1,1-diol is sourced from PubChem (CID 101326302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).