3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol

C10H12N2O — CID 169484976

IUPAC3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol
SMILESCc1cc(C#CCO)cc(N)c1N
InChIInChI=1S/C10H12N2O/c1-7-5-8(3-2-4-13)6-9(11)10(7)12/h5-6,13H,4,11-12H2,1H3
InChIKeyMSJKWGAJMDRBIV-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.50
Rot. Bonds

About 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol

3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol (PubChem CID 169484976) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol
PubChem CID169484976
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol
SMILESCc1cc(C#CCO)cc(N)c1N
InChIInChI=1S/C10H12N2O/c1-7-5-8(3-2-4-13)6-9(11)10(7)12/h5-6,13H,4,11-12H2,1H3
InChIKeyMSJKWGAJMDRBIV-UHFFFAOYSA-N
XLogP0.50
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol 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

3-(4-amino-3-methyl-5-nitrophenyl)prop-2-yn-1-ol
CID 169485471
3-(4-methoxy-3-methylphenyl)prop-2-yn-1-ol
CID 60799682
3-(4-amino-2-chloro-5-methylphenyl)prop-2-yn-1-ol
CID 169485013
5-(3-hydroxyprop-1-ynyl)-3-methyl-1H-pyridin-2-one
CID 169484841
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
3-(4-aminophenyl)prop-2-yn-1-ol
CID 23345652
5-(3-hydroxyprop-1-ynyl)-3-methylpyridine-2-carboxylic acid
CID 169485326
3-(3-hydroxyprop-1-ynyl)-5-methylbenzaldehyde
CID 58369566
2,6-difluoro-4-(3-hydroxyprop-1-ynyl)phenol
CID 169484963
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
ethyl 3-bromo-5-(3-hydroxyprop-1-ynyl)benzoate
CID 11150254

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol (CID 169484976) is 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol is Cc1cc(C#CCO)cc(N)c1N.
What is the InChIKey of 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol?
The InChIKey is MSJKWGAJMDRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7-5-8(3-2-4-13)6-9(11)10(7)12/h5-6,13H,4,11-12H2,1H3.
What are the key properties of 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol?
3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol has a molecular weight of 176.22 g/mol, XLogP of 0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diamino-5-methylphenyl)prop-2-yn-1-ol is sourced from PubChem (CID 169484976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).