2-[(1S)-1-amino-4-methylpentyl]benzonitrile

C13H18N2 — CID 171221611

IUPAC2-[(1S)-1-amino-4-methylpentyl]benzonitrile
SMILESCC(C)CC[C@H](N)c1ccccc1C#N
InChIInChI=1S/C13H18N2/c1-10(2)7-8-13(15)12-6-4-3-5-11(12)9-14/h3-6,10,13H,7-8,15H2,1-2H3/t13-/m0/s1
InChIKeyUQTGWCHUXGWGTQ-ZDUSSCGKSA-N
MW202.30 g/mol
LogP2.99
Rot. Bonds4

About 2-[(1S)-1-amino-4-methylpentyl]benzonitrile

2-[(1S)-1-amino-4-methylpentyl]benzonitrile (PubChem CID 171221611) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-methylpentyl]benzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-methylpentyl]benzonitrile
PubChem CID171221611
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-[(1S)-1-amino-4-methylpentyl]benzonitrile
SMILESCC(C)CC[C@H](N)c1ccccc1C#N
InChIInChI=1S/C13H18N2/c1-10(2)7-8-13(15)12-6-4-3-5-11(12)9-14/h3-6,10,13H,7-8,15H2,1-2H3/t13-/m0/s1
InChIKeyUQTGWCHUXGWGTQ-ZDUSSCGKSA-N
XLogP2.99
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171202040
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
CID 171221617
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
(1R)-1-(2-fluorophenyl)-4-methylpentan-1-amine
CID 94457975
2-[(1R)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171200975
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]benzonitrile?
The IUPAC name of 2-[(1S)-1-amino-4-methylpentyl]benzonitrile (CID 171221611) is 2-[(1S)-1-amino-4-methylpentyl]benzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-4-methylpentyl]benzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-4-methylpentyl]benzonitrile is CC(C)CC[C@H](N)c1ccccc1C#N.
What is the InChIKey of 2-[(1S)-1-amino-4-methylpentyl]benzonitrile?
The InChIKey is UQTGWCHUXGWGTQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18N2/c1-10(2)7-8-13(15)12-6-4-3-5-11(12)9-14/h3-6,10,13H,7-8,15H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4-methylpentyl]benzonitrile?
2-[(1S)-1-amino-4-methylpentyl]benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-methylpentyl]benzonitrile is sourced from PubChem (CID 171221611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).