(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile

C9H11N3O — CID 131008413

IUPAC(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
SMILESCc1ccc(N)c(O)c1[C@H](N)C#N
InChIInChI=1S/C9H11N3O/c1-5-2-3-6(11)9(13)8(5)7(12)4-10/h2-3,7,13H,11-12H2,1H3/t7-/m1/s1
InChIKeyXLIZYKKIHQQWQO-SSDOTTSWSA-N
MW177.21 g/mol
LogP0.81
Rot. Bonds1

About (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile

(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile (PubChem CID 131008413) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
PubChem CID131008413
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile
SMILESCc1ccc(N)c(O)c1[C@H](N)C#N
InChIInChI=1S/C9H11N3O/c1-5-2-3-6(11)9(13)8(5)7(12)4-10/h2-3,7,13H,11-12H2,1H3/t7-/m1/s1
InChIKeyXLIZYKKIHQQWQO-SSDOTTSWSA-N
XLogP0.81
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
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

(2S)-2-amino-2-(3-fluoro-2-hydroxy-6-methylphenyl)acetonitrile
CID 130673937
6-amino-2-[(1S)-1-amino-2,2-difluoroethyl]-3-methylphenol
CID 131219013
6-amino-2-[(1R)-1,2-diaminoethyl]-3-methylphenol
CID 131008414
2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
CID 130061204
6-amino-2-[(1S)-1-aminoprop-2-enyl]-3-methylphenol;hydrochloride
CID 171253567
3-amino-2-hydroxy-6-methylbenzonitrile
CID 21184585
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
methyl (3R)-3-amino-3-(3-amino-2-hydroxy-6-methylphenyl)propanoate
CID 171256915
(2R)-2-amino-2-(6-chloro-2-fluoro-3-methylphenyl)acetonitrile
CID 130695932
6-amino-3-methyl-2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171298041
6-amino-2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-3-methylphenol;hydrochloride
CID 171256940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile (CID 131008413) is (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile is Cc1ccc(N)c(O)c1[C@H](N)C#N.
What is the InChIKey of (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile?
The InChIKey is XLIZYKKIHQQWQO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H11N3O/c1-5-2-3-6(11)9(13)8(5)7(12)4-10/h2-3,7,13H,11-12H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile?
(2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.81, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-amino-2-hydroxy-6-methylphenyl)acetonitrile is sourced from PubChem (CID 131008413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).