5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile

C10H13N3O — CID 130722452

IUPAC5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
SMILESCC(O)[C@H](N)c1ccc(N)cc1C#N
InChIInChI=1S/C10H13N3O/c1-6(14)10(13)9-3-2-8(12)4-7(9)5-11/h2-4,6,10,14H,12-13H2,1H3/t6?,10-/m0/s1
InChIKeyYCHCZQXLTSQOAE-TYICEKJOSA-N
MW191.23 g/mol
LogP0.52
Rot. Bonds2

About 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile

5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile (PubChem CID 130722452) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
PubChem CID130722452
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
SMILESCC(O)[C@H](N)c1ccc(N)cc1C#N
InChIInChI=1S/C10H13N3O/c1-6(14)10(13)9-3-2-8(12)4-7(9)5-11/h2-4,6,10,14H,12-13H2,1H3/t6?,10-/m0/s1
InChIKeyYCHCZQXLTSQOAE-TYICEKJOSA-N
XLogP0.52
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-propan-2-ylbenzonitrile
CID 118986729
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
(1R)-1-amino-1-(4-amino-2-bromophenyl)propan-2-ol
CID 130665651
1-amino-1-(4-amino-2-methoxyphenyl)propan-2-ol
CID 130000790
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
CID 130703506
(1R,2R)-1-amino-1-(2,4-dimethylphenyl)propan-2-ol
CID 131023872
5-amino-2-(2-chloropropanoyl)benzonitrile
CID 118832387
2-[(1S)-1-hydroxyethyl]-5-methylbenzonitrile
CID 130685833
4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methylphenol
CID 130650619
5-amino-2-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107747815

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile?
The IUPAC name of 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile (CID 130722452) is 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile.
What is the SMILES notation for 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile?
The canonical SMILES for 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile is CC(O)[C@H](N)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile?
The InChIKey is YCHCZQXLTSQOAE-TYICEKJOSA-N. The full InChI is InChI=1S/C10H13N3O/c1-6(14)10(13)9-3-2-8(12)4-7(9)5-11/h2-4,6,10,14H,12-13H2,1H3/t6?,10-/m0/s1.
What are the key properties of 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile?
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile has a molecular weight of 191.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile is sourced from PubChem (CID 130722452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).