3-[(1R)-1-aminobutyl]-2-methylbenzonitrile

C12H16N2 — CID 130606694

IUPAC3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
SMILESCCC[C@@H](N)c1cccc(C#N)c1C
InChIInChI=1S/C12H16N2/c1-3-5-12(14)11-7-4-6-10(8-13)9(11)2/h4,6-7,12H,3,5,14H2,1-2H3/t12-/m1/s1
InChIKeyUMIJTVWVQGYILC-GFCCVEGCSA-N
MW188.27 g/mol
LogP2.67
Rot. Bonds3

About 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile

3-[(1R)-1-aminobutyl]-2-methylbenzonitrile (PubChem CID 130606694) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
PubChem CID130606694
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
SMILESCCC[C@@H](N)c1cccc(C#N)c1C
InChIInChI=1S/C12H16N2/c1-3-5-12(14)11-7-4-6-10(8-13)9(11)2/h4,6-7,12H,3,5,14H2,1-2H3/t12-/m1/s1
InChIKeyUMIJTVWVQGYILC-GFCCVEGCSA-N
XLogP2.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
3-[(1R)-1-aminobutyl]-2-hydroxybenzonitrile
CID 55262996
2-methyl-3-octan-2-ylbenzonitrile
CID 150838959
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
4-[(1R)-1-aminobutyl]pyridine-3-carbonitrile
CID 55262869
2-[(1S)-1-aminobutyl]-6-methylaniline
CID 131064823
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
CID 173447782
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441
3-[(2S)-2-aminopropyl]-2-methylbenzonitrile
CID 99945744
(1R)-1-(2,3-dimethylphenyl)hexan-1-amine
CID 171202560

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile (CID 130606694) is 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile is CCC[C@@H](N)c1cccc(C#N)c1C.
What is the InChIKey of 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile?
The InChIKey is UMIJTVWVQGYILC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-5-12(14)11-7-4-6-10(8-13)9(11)2/h4,6-7,12H,3,5,14H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile?
3-[(1R)-1-aminobutyl]-2-methylbenzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobutyl]-2-methylbenzonitrile is sourced from PubChem (CID 130606694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).