2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile

C12H15N3 — CID 170495703

IUPAC2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
SMILESCNCCC=Cc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H15N3/c1-15-7-3-2-4-10-5-6-12(14)11(8-10)9-13/h2,4-6,8,15H,3,7,14H2,1H3
InChIKeyLGDMCOBNFDCEHU-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.76
Rot. Bonds4

About 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile

2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile (PubChem CID 170495703) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
PubChem CID170495703
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile
SMILESCNCCC=Cc1ccc(N)c(C#N)c1
InChIInChI=1S/C12H15N3/c1-15-7-3-2-4-10-5-6-12(14)11(8-10)9-13/h2,4-6,8,15H,3,7,14H2,1H3
InChIKeyLGDMCOBNFDCEHU-UHFFFAOYSA-N
XLogP1.76
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(4-azidobut-1-enyl)benzonitrile
CID 170485219
2-[2-fluoro-4-[4-(methylamino)but-1-enyl]phenyl]acetonitrile
CID 170496128
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
4-methoxy-2-[4-(methylamino)but-1-enyl]benzonitrile
CID 170496210
N-[4-(4-chloro-3-cyanophenyl)but-3-enyl]acetamide
CID 170488654
2-amino-5-formylbenzonitrile
CID 15067194
4-[4-(aminomethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170495473
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
N-[4-(4-cyano-3-methylphenyl)but-3-enyl]acetamide
CID 170488699
5-[4-(methylamino)but-1-enyl]-1,2-benzoxazol-3-amine
CID 170495935
2-bromo-4-[4-(methylamino)but-1-enyl]phenol
CID 170496795
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile?
The IUPAC name of 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile (CID 170495703) is 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile.
What is the SMILES notation for 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile?
The canonical SMILES for 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile is CNCCC=Cc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile?
The InChIKey is LGDMCOBNFDCEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-15-7-3-2-4-10-5-6-12(14)11(8-10)9-13/h2,4-6,8,15H,3,7,14H2,1H3.
What are the key properties of 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile?
2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(methylamino)but-1-enyl]benzonitrile is sourced from PubChem (CID 170495703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).