3-(3-ethynylanilino)-2-methylpropanenitrile

C12H12N2 — CID 43174881

IUPAC3-(3-ethynylanilino)-2-methylpropanenitrile
SMILESC#Cc1cccc(NCC(C)C#N)c1
InChIInChI=1S/C12H12N2/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h1,4-7,10,14H,9H2,2H3
InChIKeyLZKUOZHWVZGPQN-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.24
Rot. Bonds3

About 3-(3-ethynylanilino)-2-methylpropanenitrile

3-(3-ethynylanilino)-2-methylpropanenitrile (PubChem CID 43174881) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(3-ethynylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-ethynylanilino)-2-methylpropanenitrile
PubChem CID43174881
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(3-ethynylanilino)-2-methylpropanenitrile
SMILESC#Cc1cccc(NCC(C)C#N)c1
InChIInChI=1S/C12H12N2/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h1,4-7,10,14H,9H2,2H3
InChIKeyLZKUOZHWVZGPQN-UHFFFAOYSA-N
XLogP2.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-ethynylphenyl)-2-methylpropane-1,3-diamine
CID 130604392
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
1-(3-bromophenyl)-2-(3-ethynylanilino)ethanol
CID 60902934
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
3-ethynyl-N-pentylaniline
CID 28564079
3-ethynyl-N-(5-methylheptan-3-yl)aniline
CID 43106510
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-(3-ethynylanilino)-N-propan-2-ylpropanamide
CID 62624986

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(3-ethynylanilino)-2-methylpropanenitrile (CID 43174881) is 3-(3-ethynylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-ethynylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-ethynylanilino)-2-methylpropanenitrile is C#Cc1cccc(NCC(C)C#N)c1.
What is the InChIKey of 3-(3-ethynylanilino)-2-methylpropanenitrile?
The InChIKey is LZKUOZHWVZGPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-3-11-5-4-6-12(7-11)14-9-10(2)8-13/h1,4-7,10,14H,9H2,2H3.
What are the key properties of 3-(3-ethynylanilino)-2-methylpropanenitrile?
3-(3-ethynylanilino)-2-methylpropanenitrile has a molecular weight of 184.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 43174881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).