4-(1-aminoprop-2-enyl)-3-methylbenzonitrile

C11H12N2 — CID 130002637

IUPAC4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
SMILESC=CC(N)c1ccc(C#N)cc1C
InChIInChI=1S/C11H12N2/c1-3-11(13)10-5-4-9(7-12)6-8(10)2/h3-6,11H,1,13H2,2H3
InChIKeyCIWGLMBSTOSHGM-UHFFFAOYSA-N
MW172.23 g/mol
LogP2.05
Rot. Bonds2

About 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile

4-(1-aminoprop-2-enyl)-3-methylbenzonitrile (PubChem CID 130002637) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
PubChem CID130002637
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
SMILESC=CC(N)c1ccc(C#N)cc1C
InChIInChI=1S/C11H12N2/c1-3-11(13)10-5-4-9(7-12)6-8(10)2/h3-6,11H,1,13H2,2H3
InChIKeyCIWGLMBSTOSHGM-UHFFFAOYSA-N
XLogP2.05
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylphenyl)ethylamine
CID 577386
4-(Aminomethyl)benzonitrile
CID 82608
2,5-Dimethylbenzeneethanamine
CID 211415
2-Amino-2-phenylacetonitrile
CID 40838
1-(Naphthalen-2-yl)ethan-1-amine
CID 3857145
2,5-Dimethylbenzylamine
CID 66735
Benzonitrile, 3-(aminomethyl)-
CID 457594
1-(4-Isopropylphenyl)ethanamine
CID 3728039
2,4-Dimethylbenzylamine
CID 66761
Benzenemethanamine, 3,4-dimethyl-
CID 66888
2,5-Dimethylamphetamine
CID 115412
2-Amino-2-phenylacetonitrile hydrochloride
CID 40837

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile?
The IUPAC name of 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile (CID 130002637) is 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile.
What is the SMILES notation for 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile?
The canonical SMILES for 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile is C=CC(N)c1ccc(C#N)cc1C.
What is the InChIKey of 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile?
The InChIKey is CIWGLMBSTOSHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-3-11(13)10-5-4-9(7-12)6-8(10)2/h3-6,11H,1,13H2,2H3.
What are the key properties of 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile?
4-(1-aminoprop-2-enyl)-3-methylbenzonitrile has a molecular weight of 172.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoprop-2-enyl)-3-methylbenzonitrile is sourced from PubChem (CID 130002637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).