4-(2-amino-4-methylphenyl)but-3-ynenitrile

C11H10N2 — CID 170474526

IUPAC4-(2-amino-4-methylphenyl)but-3-ynenitrile
SMILESCc1ccc(C#CCC#N)c(N)c1
InChIInChI=1S/C11H10N2/c1-9-5-6-10(11(13)8-9)4-2-3-7-12/h5-6,8H,3,13H2,1H3
InChIKeyYPRXXPMESBXHPQ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.84
Rot. Bonds

About 4-(2-amino-4-methylphenyl)but-3-ynenitrile

4-(2-amino-4-methylphenyl)but-3-ynenitrile (PubChem CID 170474526) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(2-amino-4-methylphenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-amino-4-methylphenyl)but-3-ynenitrile
PubChem CID170474526
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name4-(2-amino-4-methylphenyl)but-3-ynenitrile
SMILESCc1ccc(C#CCC#N)c(N)c1
InChIInChI=1S/C11H10N2/c1-9-5-6-10(11(13)8-9)4-2-3-7-12/h5-6,8H,3,13H2,1H3
InChIKeyYPRXXPMESBXHPQ-UHFFFAOYSA-N
XLogP1.84
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(2-amino-4-methylphenyl)but-3-ynenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylphenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-amino-4-methylphenyl)but-3-ynenitrile (CID 170474526) is 4-(2-amino-4-methylphenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-amino-4-methylphenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-amino-4-methylphenyl)but-3-ynenitrile is Cc1ccc(C#CCC#N)c(N)c1.
What is the InChIKey of 4-(2-amino-4-methylphenyl)but-3-ynenitrile?
The InChIKey is YPRXXPMESBXHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2/c1-9-5-6-10(11(13)8-9)4-2-3-7-12/h5-6,8H,3,13H2,1H3.
What are the key properties of 4-(2-amino-4-methylphenyl)but-3-ynenitrile?
4-(2-amino-4-methylphenyl)but-3-ynenitrile has a molecular weight of 170.21 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylphenyl)but-3-ynenitrile is sourced from PubChem (CID 170474526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).