2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile

C14H20N2O — CID 171261657

IUPAC2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1C#N
InChIInChI=1S/C14H20N2O/c1-10(2)7-8-13(17)14(16)12-6-4-3-5-11(12)9-15/h3-6,10,13-14,17H,7-8,16H2,1-2H3/t13-,14+/m0/s1
InChIKeyBVAMJFRTPZHCPY-UONOGXRCSA-N
MW232.33 g/mol
LogP2.36
Rot. Bonds5

About 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile

2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile (PubChem CID 171261657) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
PubChem CID171261657
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccccc1C#N
InChIInChI=1S/C14H20N2O/c1-10(2)7-8-13(17)14(16)12-6-4-3-5-11(12)9-15/h3-6,10,13-14,17H,7-8,16H2,1-2H3/t13-,14+/m0/s1
InChIKeyBVAMJFRTPZHCPY-UONOGXRCSA-N
XLogP2.36
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
CID 171261638
2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
2-(1-amino-2-hydroxypropyl)benzonitrile
CID 55294755
2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
(1R,2S)-1-amino-1-(2-ethoxyphenyl)-5-methylhexan-2-ol
CID 171261737
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
(1R,2S)-1-amino-5-methyl-1-(2-nitrophenyl)hexan-2-ol;hydrochloride
CID 171260885
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
(1S,2R)-1-amino-1-(2,3-dichlorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171268023

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile?
The IUPAC name of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile (CID 171261657) is 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile.
What is the SMILES notation for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile?
The canonical SMILES for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile is CC(C)CC[C@H](O)[C@H](N)c1ccccc1C#N.
What is the InChIKey of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile?
The InChIKey is BVAMJFRTPZHCPY-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20N2O/c1-10(2)7-8-13(17)14(16)12-6-4-3-5-11(12)9-15/h3-6,10,13-14,17H,7-8,16H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile?
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile is sourced from PubChem (CID 171261657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).