2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol

C9H15N3O — CID 66516744

IUPAC2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
SMILESCc1cc(N)c(O)c([C@@H](N)CN)c1
InChIInChI=1S/C9H15N3O/c1-5-2-6(8(12)4-10)9(13)7(11)3-5/h2-3,8,13H,4,10-12H2,1H3/t8-/m0/s1
InChIKeyUFNLFKQSAMWNAE-QMMMGPOBSA-N
MW181.24 g/mol
LogP0.24
Rot. Bonds2

About 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol

2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol (PubChem CID 66516744) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol.

Molecular Properties

Compound Name2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
PubChem CID66516744
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
SMILESCc1cc(N)c(O)c([C@@H](N)CN)c1
InChIInChI=1S/C9H15N3O/c1-5-2-6(8(12)4-10)9(13)7(11)3-5/h2-3,8,13H,4,10-12H2,1H3/t8-/m0/s1
InChIKeyUFNLFKQSAMWNAE-QMMMGPOBSA-N
XLogP0.24
TPSA98.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol 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

(3R)-3-amino-3-(3-amino-2-hydroxy-5-methylphenyl)propanenitrile
CID 130679725
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702
2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
CID 131026853
2-amino-6-(aminomethyl)-4-methylphenol
CID 82417085
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
4-(chloromethyl)-2-(1,2-diaminoethyl)-6-methylphenol
CID 77131244
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-4-methylphenol
CID 131052800
2-[(1S)-1-aminobutyl]-4,6-dimethylphenol
CID 130920909
4-amino-3-(1,2-diaminoethyl)phenol
CID 55283127
2-amino-6-[(1S)-1-amino-3-methylbut-3-enyl]-4-fluorophenol
CID 171253945
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol?
The IUPAC name of 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol (CID 66516744) is 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol.
What is the SMILES notation for 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol?
The canonical SMILES for 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol is Cc1cc(N)c(O)c([C@@H](N)CN)c1.
What is the InChIKey of 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol?
The InChIKey is UFNLFKQSAMWNAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5-2-6(8(12)4-10)9(13)7(11)3-5/h2-3,8,13H,4,10-12H2,1H3/t8-/m0/s1.
What are the key properties of 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol?
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol has a molecular weight of 181.24 g/mol, XLogP of 0.24, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol is sourced from PubChem (CID 66516744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).