methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate

C12H17N3O3 — CID 13307865

IUPACmethyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate
SMILESCCCN(CO)/N=N/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17N3O3/c1-3-8-15(9-16)14-13-11-6-4-10(5-7-11)12(17)18-2/h4-7,16H,3,8-9H2,1-2H3/b14-13+
InChIKeyLQLHTSKUZWENLH-BUHFOSPRSA-N
MW251.29 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate

methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate (PubChem CID 13307865) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate
PubChem CID13307865
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Namemethyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate
SMILESCCCN(CO)/N=N/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C12H17N3O3/c1-3-8-15(9-16)14-13-11-6-4-10(5-7-11)12(17)18-2/h4-7,16H,3,8-9H2,1-2H3/b14-13+
InChIKeyLQLHTSKUZWENLH-BUHFOSPRSA-N
XLogP2.13
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate 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

methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-(sulfinylamino)benzoate
CID 13212869
methyl 4-[bis(2-hydroxyethyl)amino]benzoate
CID 14650314
methyl 4-(dichloromethylideneamino)benzoate
CID 86178870
hexane;methyl 4-methylbenzoate
CID 143689226
CID 131861804
CID 131861804
1-O-methyl 4-O-propanoyl benzene-1,4-dicarboxylate
CID 21099286
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol;terephthalic acid
CID 174780069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate?
The IUPAC name of methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate (CID 13307865) is methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate is CCCN(CO)/N=N/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate?
The InChIKey is LQLHTSKUZWENLH-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-8-15(9-16)14-13-11-6-4-10(5-7-11)12(17)18-2/h4-7,16H,3,8-9H2,1-2H3/b14-13+.
What are the key properties of methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate?
methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate has a molecular weight of 251.29 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[hydroxymethyl(propyl)amino]diazenyl]benzoate is sourced from PubChem (CID 13307865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).