2-[(1R)-1,3-diaminopropyl]benzonitrile

C10H13N3 — CID 131014593

IUPAC2-[(1R)-1,3-diaminopropyl]benzonitrile
SMILESN#Cc1ccccc1[C@H](N)CCN
InChIInChI=1S/C10H13N3/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4,10H,5-6,11,13H2/t10-/m1/s1
InChIKeyTZFVUUUDYVPBRA-SNVBAGLBSA-N
MW175.24 g/mol
LogP0.91
Rot. Bonds3

About 2-[(1R)-1,3-diaminopropyl]benzonitrile

2-[(1R)-1,3-diaminopropyl]benzonitrile (PubChem CID 131014593) has the molecular formula C10H13N3 and a molecular weight of 175.24 g/mol. Its IUPAC name is 2-[(1R)-1,3-diaminopropyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R)-1,3-diaminopropyl]benzonitrile
PubChem CID131014593
Molecular FormulaC10H13N3
Molecular Weight175.24 g/mol
Exact Mass175.11
IUPAC Name2-[(1R)-1,3-diaminopropyl]benzonitrile
SMILESN#Cc1ccccc1[C@H](N)CCN
InChIInChI=1S/C10H13N3/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4,10H,5-6,11,13H2/t10-/m1/s1
InChIKeyTZFVUUUDYVPBRA-SNVBAGLBSA-N
XLogP0.91
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.24
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
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2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
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2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
1-(2-aminophenyl)propane-1,3-diamine
CID 70282221
2-[(1S)-1,3-diaminopropyl]phenol
CID 130872287

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,3-diaminopropyl]benzonitrile?
The IUPAC name of 2-[(1R)-1,3-diaminopropyl]benzonitrile (CID 131014593) is 2-[(1R)-1,3-diaminopropyl]benzonitrile.
What is the SMILES notation for 2-[(1R)-1,3-diaminopropyl]benzonitrile?
The canonical SMILES for 2-[(1R)-1,3-diaminopropyl]benzonitrile is N#Cc1ccccc1[C@H](N)CCN.
What is the InChIKey of 2-[(1R)-1,3-diaminopropyl]benzonitrile?
The InChIKey is TZFVUUUDYVPBRA-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13N3/c11-6-5-10(13)9-4-2-1-3-8(9)7-12/h1-4,10H,5-6,11,13H2/t10-/m1/s1.
What are the key properties of 2-[(1R)-1,3-diaminopropyl]benzonitrile?
2-[(1R)-1,3-diaminopropyl]benzonitrile has a molecular weight of 175.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,3-diaminopropyl]benzonitrile is sourced from PubChem (CID 131014593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).