6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol

C9H15N3O — CID 131008414

IUPAC6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol
SMILESCc1ccc(N)c(O)c1[C@@H](N)CN
InChIInChI=1S/C9H15N3O/c1-5-2-3-6(11)9(13)8(5)7(12)4-10/h2-3,7,13H,4,10-12H2,1H3/t7-/m0/s1
InChIKeyIMNCTLVVYNWSHS-ZETCQYMHSA-N
MW181.24 g/mol
LogP0.24
Rot. Bonds2

About 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol

6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol (PubChem CID 131008414) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol.

Molecular Properties

Compound Name6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol
PubChem CID131008414
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol
SMILESCc1ccc(N)c(O)c1[C@@H](N)CN
InChIInChI=1S/C9H15N3O/c1-5-2-3-6(11)9(13)8(5)7(12)4-10/h2-3,7,13H,4,10-12H2,1H3/t7-/m0/s1
InChIKeyIMNCTLVVYNWSHS-ZETCQYMHSA-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'}

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Related Compounds

6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol
CID 131219013
methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
CID 171256915
(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
CID 131008413
6-amino-2-[(1S)-1-aminoprop-2-enyl]-3-methylphenol;hydrochloride
CID 171253567
methyl (2R)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetate
CID 171253569
6-amino-2-[(R)-amino(thiophen-2-yl)methyl]-3-methylphenol;hydrochloride
CID 171253592
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
4-[(1R)-1,2-diaminoethyl]-2,6-dimethylphenol
CID 66516147
2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2-[(1S)-1,2-diaminoethyl]-3,6-dimethoxyphenol
CID 66516800
4-amino-2-[(1S)-1,2-diaminoethyl]-5-methylphenol
CID 130658833

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol?
The IUPAC name of 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol (CID 131008414) is 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol.
What is the SMILES notation for 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol?
The canonical SMILES for 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol is Cc1ccc(N)c(O)c1[C@@H](N)CN.
What is the InChIKey of 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol?
The InChIKey is IMNCTLVVYNWSHS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O/c1-5-2-3-6(11)9(13)8(5)7(12)4-10/h2-3,7,13H,4,10-12H2,1H3/t7-/m0/s1.
What are the key properties of 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol?
6-amino-2-[(1R)-1,2-diaminoethyl]-3-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 6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol is sourced from PubChem (CID 131008414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).