(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile

C9H11N3O — CID 130619063

IUPAC(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(N)c(O)c1
InChIInChI=1S/C9H11N3O/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,7,13H,3,11-12H2/t7-/m0/s1
InChIKeyDHGRECUWRKNHGF-ZETCQYMHSA-N
MW177.21 g/mol
LogP0.89
Rot. Bonds2

About (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile

(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile (PubChem CID 130619063) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
PubChem CID130619063
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(N)c(O)c1
InChIInChI=1S/C9H11N3O/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,7,13H,3,11-12H2/t7-/m0/s1
InChIKeyDHGRECUWRKNHGF-ZETCQYMHSA-N
XLogP0.89
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
(3R)-3-amino-3-(3-hydroxyphenyl)propanenitrile;hydrochloride
CID 171260279
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
2-amino-5-[(1R)-1-aminoethyl]phenol
CID 55297300
2-amino-5-[(4-amino-3-hydroxyphenyl)-hydroxymethyl]phenol
CID 22289992
3-amino-3-(4-propan-2-ylphenyl)propanenitrile
CID 55271456
(3R)-3-amino-3-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
3-amino-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 116851211
(3R)-3-amino-3-quinoxalin-6-ylpropanenitrile
CID 55276938
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile (CID 130619063) is (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile is N#CC[C@H](N)c1ccc(N)c(O)c1.
What is the InChIKey of (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile?
The InChIKey is DHGRECUWRKNHGF-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H11N3O/c10-4-3-7(11)6-1-2-8(12)9(13)5-6/h1-2,5,7,13H,3,11-12H2/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile?
(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile has a molecular weight of 177.21 g/mol, XLogP of 0.89, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile is sourced from PubChem (CID 130619063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).