2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride

C9H15ClN2O — CID 171212487

IUPAC2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
SMILESCc1cccc([C@H](N)CN)c1O.Cl
InChIInChI=1S/C9H14N2O.ClH/c1-6-3-2-4-7(9(6)12)8(11)5-10;/h2-4,8,12H,5,10-11H2,1H3;1H/t8-;/m1./s1
InChIKeyRENLGSQRSRDNDY-DDWIOCJRSA-N
MW202.69 g/mol
LogP1.08
Rot. Bonds2

About 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride

2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride (PubChem CID 171212487) has the molecular formula C9H15ClN2O and a molecular weight of 202.69 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
PubChem CID171212487
Molecular FormulaC9H15ClN2O
Molecular Weight202.69 g/mol
Exact Mass202.09
IUPAC Name2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
SMILESCc1cccc([C@H](N)CN)c1O.Cl
InChIInChI=1S/C9H14N2O.ClH/c1-6-3-2-4-7(9(6)12)8(11)5-10;/h2-4,8,12H,5,10-11H2,1H3;1H/t8-;/m1./s1
InChIKeyRENLGSQRSRDNDY-DDWIOCJRSA-N
XLogP1.08
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.69
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride 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

2-[(1R)-1-amino-4-hydroxybutyl]-6-methylphenol;hydrochloride
CID 171212526
2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
CID 55262533
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
chloromethane;ethyl 3-amino-3-(2-hydroxy-3-methylphenyl)propanoate
CID 142920722
2-[(1R,2R)-1-amino-2-hydroxypropyl]-6-methylphenol
CID 131181882
2-methyl-6-(1-phenylpropyl)phenol
CID 123572881
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-methylphenol
CID 130731500
2-[(1S)-1,2-diaminoethyl]-6-phenylphenol
CID 66518164
2-[3-[(1R)-1,2-diaminoethyl]-2-hydroxyphenyl]acetic acid
CID 66516952
2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
CID 66517650
2-benzhydryl-6-methylphenol
CID 154120751

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride (CID 171212487) is 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride is Cc1cccc([C@H](N)CN)c1O.Cl.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride?
The InChIKey is RENLGSQRSRDNDY-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H14N2O.ClH/c1-6-3-2-4-7(9(6)12)8(11)5-10;/h2-4,8,12H,5,10-11H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride?
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride has a molecular weight of 202.69 g/mol, XLogP of 1.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride is sourced from PubChem (CID 171212487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).