2-[(1S)-1,2-diaminoethyl]-5-methylphenol

C9H14N2O — CID 55278369

IUPAC2-[(1S)-1,2-diaminoethyl]-5-methylphenol
SMILESCc1ccc([C@H](N)CN)c(O)c1
InChIInChI=1S/C9H14N2O/c1-6-2-3-7(8(11)5-10)9(12)4-6/h2-4,8,12H,5,10-11H2,1H3/t8-/m1/s1
InChIKeyIKYZYEKSPBUZSP-MRVPVSSYSA-N
MW166.22 g/mol
LogP0.66
Rot. Bonds2

About 2-[(1S)-1,2-diaminoethyl]-5-methylphenol

2-[(1S)-1,2-diaminoethyl]-5-methylphenol (PubChem CID 55278369) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-5-methylphenol
PubChem CID55278369
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-[(1S)-1,2-diaminoethyl]-5-methylphenol
SMILESCc1ccc([C@H](N)CN)c(O)c1
InChIInChI=1S/C9H14N2O/c1-6-2-3-7(8(11)5-10)9(12)4-6/h2-4,8,12H,5,10-11H2,1H3/t8-/m1/s1
InChIKeyIKYZYEKSPBUZSP-MRVPVSSYSA-N
XLogP0.66
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1R)-1,4-diaminobutyl]-5-methylphenol;hydrochloride
CID 171212396
2-[(1S)-1-aminobutyl]-5-methylphenol;hydrochloride
CID 171232006
2-[(1R)-1-amino-3-methylbutyl]-5-methylphenol;hydrochloride
CID 171212407
2-[(1S)-1-amino-2-methoxyethyl]-5-methylphenol
CID 55293424
2-[(1R)-1-amino-4-hydroxybutyl]-5-methylphenol;hydrochloride
CID 171212431
2-[(1S)-1-amino-3,3-difluoropropyl]-5-methylphenol;hydrochloride
CID 171313260
3-amino-1-(2-hydroxy-4-methylphenyl)propane-1,2-diol
CID 170827678
2-[(1R)-3-amino-1-hydroxypropyl]-5-methylphenol
CID 96744848
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-5-methylphenol;hydrochloride
CID 171232014
5-chloro-2-(1,2-diaminoethyl)phenol
CID 55273354
2-[(1R)-1,2-diaminoethyl]-5-methylbenzoic acid
CID 66516475

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-5-methylphenol (CID 55278369) is 2-[(1S)-1,2-diaminoethyl]-5-methylphenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-5-methylphenol is Cc1ccc([C@H](N)CN)c(O)c1.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
The InChIKey is IKYZYEKSPBUZSP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-2-3-7(8(11)5-10)9(12)4-6/h2-4,8,12H,5,10-11H2,1H3/t8-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
2-[(1S)-1,2-diaminoethyl]-5-methylphenol has a molecular weight of 166.22 g/mol, XLogP of 0.66, 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]-5-methylphenol is sourced from PubChem (CID 55278369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).