(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile

C10H12N2O — CID 130707253

IUPAC(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile
SMILESCCc1cccc([C@H](N)C#N)c1O
InChIInChI=1S/C10H12N2O/c1-2-7-4-3-5-8(10(7)13)9(12)6-11/h3-5,9,13H,2,12H2,1H3/t9-/m1/s1
InChIKeyNZTWUPGFDWTPDY-SECBINFHSA-N
MW176.22 g/mol
LogP1.48
Rot. Bonds2

About (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile

(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile (PubChem CID 130707253) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile
PubChem CID130707253
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile
SMILESCCc1cccc([C@H](N)C#N)c1O
InChIInChI=1S/C10H12N2O/c1-2-7-4-3-5-8(10(7)13)9(12)6-11/h3-5,9,13H,2,12H2,1H3/t9-/m1/s1
InChIKeyNZTWUPGFDWTPDY-SECBINFHSA-N
XLogP1.48
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
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]-6-ethylphenol
CID 55262993
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
CID 171257230
3-[amino(cyano)methyl]-2-hydroxybenzonitrile
CID 130862955
2-[(1R)-1-amino-3-hydroxypropyl]-6-ethylphenol
CID 171257210
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
CID 171253883
methyl (2R)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetate
CID 171253853
2-ethyl-6-(1-hydroxypropan-2-yl)phenol
CID 117278483
2-(4-aminobutan-2-yl)-6-ethylphenol
CID 117284201
2-[(R)-amino(thiophen-2-yl)methyl]-6-ethylphenol
CID 131474348
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
CID 171253865
2-[(1S)-1-amino-2-cyclopropylethyl]-6-ethylphenol
CID 171253881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile (CID 130707253) is (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile is CCc1cccc([C@H](N)C#N)c1O.
What is the InChIKey of (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile?
The InChIKey is NZTWUPGFDWTPDY-SECBINFHSA-N. The full InChI is InChI=1S/C10H12N2O/c1-2-7-4-3-5-8(10(7)13)9(12)6-11/h3-5,9,13H,2,12H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile?
(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile is sourced from PubChem (CID 130707253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).