4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile

C10H13N3O — CID 130699567

IUPAC4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
SMILESN#Cc1ccc(N)c([C@@H](N)CCO)c1
InChIInChI=1S/C10H13N3O/c11-6-7-1-2-9(12)8(5-7)10(13)3-4-14/h1-2,5,10,14H,3-4,12-13H2/t10-/m0/s1
InChIKeyKOGBCYGAKJNUJE-JTQLQIEISA-N
MW191.23 g/mol
LogP0.52
Rot. Bonds3

About 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile

4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile (PubChem CID 130699567) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
PubChem CID130699567
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
SMILESN#Cc1ccc(N)c([C@@H](N)CCO)c1
InChIInChI=1S/C10H13N3O/c11-6-7-1-2-9(12)8(5-7)10(13)3-4-14/h1-2,5,10,14H,3-4,12-13H2/t10-/m0/s1
InChIKeyKOGBCYGAKJNUJE-JTQLQIEISA-N
XLogP0.52
TPSA96.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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

3-(1-amino-3-hydroxypropyl)-4-fluorobenzonitrile
CID 55295827
4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile
CID 66516129
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
CID 130744262
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 130634446
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-[(1S)-1-amino-3-hydroxypropyl]-1H-pyrrole-2-carbonitrile
CID 130664887

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile?
The IUPAC name of 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile (CID 130699567) is 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile.
What is the SMILES notation for 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile?
The canonical SMILES for 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile is N#Cc1ccc(N)c([C@@H](N)CCO)c1.
What is the InChIKey of 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile?
The InChIKey is KOGBCYGAKJNUJE-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13N3O/c11-6-7-1-2-9(12)8(5-7)10(13)3-4-14/h1-2,5,10,14H,3-4,12-13H2/t10-/m0/s1.
What are the key properties of 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile?
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile has a molecular weight of 191.23 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile is sourced from PubChem (CID 130699567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).