4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile

C9H12N4 — CID 66516129

IUPAC4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile
SMILESN#Cc1ccc(N)c([C@@H](N)CN)c1
InChIInChI=1S/C9H12N4/c10-4-6-1-2-8(12)7(3-6)9(13)5-11/h1-3,9H,5,11-13H2/t9-/m0/s1
InChIKeySNJCZRWMJADVTQ-VIFPVBQESA-N
MW176.22 g/mol
LogP0.10
Rot. Bonds2

About 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile

4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile (PubChem CID 66516129) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile
PubChem CID66516129
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile
SMILESN#Cc1ccc(N)c([C@@H](N)CN)c1
InChIInChI=1S/C9H12N4/c10-4-6-1-2-8(12)7(3-6)9(13)5-11/h1-3,9H,5,11-13H2/t9-/m0/s1
InChIKeySNJCZRWMJADVTQ-VIFPVBQESA-N
XLogP0.10
TPSA101.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.10
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

4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-(1,2-diaminoethyl)-4-ethylbenzonitrile
CID 130062223
4-amino-3-(1,2-diaminoethyl)phenol
CID 55283127
3-amino-4-[(1R)-1-amino-2-hydroxyethyl]benzonitrile
CID 130634446
(1R)-1-(2-amino-5-tert-butylphenyl)ethane-1,2-diamine
CID 66517150
3-bromo-5-[(1S)-1,2-diaminoethyl]-4-hydroxybenzonitrile
CID 130797872
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
3-[(1S)-1,3-diaminopropyl]-4-hydroxybenzonitrile;hydrochloride
CID 171254106
2-amino-5-[(1S)-1,2-diaminoethyl]benzonitrile
CID 66516116
3-[(1S)-1-amino-2-hydroxyethyl]-4-hydroxybenzonitrile
CID 55262887
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile?
The IUPAC name of 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile (CID 66516129) is 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile.
What is the SMILES notation for 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile?
The canonical SMILES for 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile is N#Cc1ccc(N)c([C@@H](N)CN)c1.
What is the InChIKey of 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile?
The InChIKey is SNJCZRWMJADVTQ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N4/c10-4-6-1-2-8(12)7(3-6)9(13)5-11/h1-3,9H,5,11-13H2/t9-/m0/s1.
What are the key properties of 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile?
4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.10, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(1R)-1,2-diaminoethyl]benzonitrile is sourced from PubChem (CID 66516129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).