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

C9H15N3O — CID 130658833

IUPAC4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
SMILESCc1cc(O)c([C@H](N)CN)cc1N
InChIInChI=1S/C9H15N3O/c1-5-2-9(13)6(3-7(5)11)8(12)4-10/h2-3,8,13H,4,10-12H2,1H3/t8-/m1/s1
InChIKeyFFBFBDGVFJXCMH-MRVPVSSYSA-N
MW181.24 g/mol
LogP0.24
Rot. Bonds2

About 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol

4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol (PubChem CID 130658833) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol.

Molecular Properties

Compound Name4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
PubChem CID130658833
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
SMILESCc1cc(O)c([C@H](N)CN)cc1N
InChIInChI=1S/C9H15N3O/c1-5-2-9(13)6(3-7(5)11)8(12)4-10/h2-3,8,13H,4,10-12H2,1H3/t8-/m1/s1
InChIKeyFFBFBDGVFJXCMH-MRVPVSSYSA-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[(1S)-1,2-diaminoethyl]-5-fluorophenol
CID 55273541
2-[(1S)-1-amino-2-hydroxyethyl]-4-bromo-5-methylphenol
CID 66515434
2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 55278369
2-amino-6-[(1R)-1,2-diaminoethyl]-4-methylphenol
CID 66516744
4-[(1R)-1,2-diaminoethyl]-2-methoxy-5-methylphenol
CID 55269768
2-bromo-6-[(1R)-1,2-diaminoethyl]-3,4-dimethylphenol
CID 130611702
(1S)-1-(2-amino-4-fluoro-5-methylphenyl)ethane-1,2-diamine
CID 130739605
2-[(1S)-1,2-diaminoethyl]-4-iodo-6-methylphenol
CID 131026853
4-amino-3-(1,2-diaminoethyl)phenol
CID 55283127
2-(1,2-diaminoethyl)-4-methoxyphenol
CID 55282717
4-amino-2-ethyl-5-methylphenol
CID 105429592
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
The IUPAC name of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol (CID 130658833) is 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol.
What is the SMILES notation for 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
The canonical SMILES for 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol is Cc1cc(O)c([C@H](N)CN)cc1N.
What is the InChIKey of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
The InChIKey is FFBFBDGVFJXCMH-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5-2-9(13)6(3-7(5)11)8(12)4-10/h2-3,8,13H,4,10-12H2,1H3/t8-/m1/s1.
What are the key properties of 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol?
4-amino-2-[(1S)-1,2-diaminoethyl]-5-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 4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol is sourced from PubChem (CID 130658833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).