4-(19-aminononadec-1-enyl)benzene-1,2-diol

C25H43NO2 — CID 67683385

IUPAC4-(19-aminononadec-1-enyl)benzene-1,2-diol
SMILESNCCCCCCCCCCCCCCCCCC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C25H43NO2/c26-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-19-20-24(27)25(28)22-23/h16,18-20,22,27-28H,1-15,17,21,26H2
InChIKeyJTOITKFTKNEHTO-UHFFFAOYSA-N
MW389.62 g/mol
LogP7.31
Rot. Bonds18

About 4-(19-aminononadec-1-enyl)benzene-1,2-diol

4-(19-aminononadec-1-enyl)benzene-1,2-diol (PubChem CID 67683385) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is 4-(19-aminononadec-1-enyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(19-aminononadec-1-enyl)benzene-1,2-diol
PubChem CID67683385
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name4-(19-aminononadec-1-enyl)benzene-1,2-diol
SMILESNCCCCCCCCCCCCCCCCCC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C25H43NO2/c26-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-19-20-24(27)25(28)22-23/h16,18-20,22,27-28H,1-15,17,21,26H2
InChIKeyJTOITKFTKNEHTO-UHFFFAOYSA-N
XLogP7.31
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-(19-aminononadec-1-enyl)benzene-1,2-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

4-[(E)-hept-1-enyl]benzene-1,2-diol
CID 19968505
5-(3,4-dihydroxyphenyl)pent-4-enoic acid
CID 90882623
2-amino-4-hex-1-enylphenol
CID 151495931
5-(4-aminobut-1-enyl)-2-methylphenol
CID 170486582
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
CID 67804979
2-[4-(6-aminohex-1-enyl)phenyl]acetic acid
CID 54019065
5-[(Z)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2,3-triol
CID 143585008
2-fluoro-5-(4-hydroxybut-1-enyl)phenol
CID 170476152
4-deca-1,7-dienyl-2-ethoxyphenol
CID 172611463
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836

Frequently Asked Questions

What is the IUPAC name of 4-(19-aminononadec-1-enyl)benzene-1,2-diol?
The IUPAC name of 4-(19-aminononadec-1-enyl)benzene-1,2-diol (CID 67683385) is 4-(19-aminononadec-1-enyl)benzene-1,2-diol.
What is the SMILES notation for 4-(19-aminononadec-1-enyl)benzene-1,2-diol?
The canonical SMILES for 4-(19-aminononadec-1-enyl)benzene-1,2-diol is NCCCCCCCCCCCCCCCCCC=Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(19-aminononadec-1-enyl)benzene-1,2-diol?
The InChIKey is JTOITKFTKNEHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43NO2/c26-21-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-19-20-24(27)25(28)22-23/h16,18-20,22,27-28H,1-15,17,21,26H2.
What are the key properties of 4-(19-aminononadec-1-enyl)benzene-1,2-diol?
4-(19-aminononadec-1-enyl)benzene-1,2-diol has a molecular weight of 389.62 g/mol, XLogP of 7.31, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(19-aminononadec-1-enyl)benzene-1,2-diol is sourced from PubChem (CID 67683385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).