3-(2-methylanilino)pent-4-enenitrile

C12H14N2 — CID 67325941

IUPAC3-(2-methylanilino)pent-4-enenitrile
SMILESC=CC(CC#N)Nc1ccccc1C
InChIInChI=1S/C12H14N2/c1-3-11(8-9-13)14-12-7-5-4-6-10(12)2/h3-7,11,14H,1,8H2,2H3
InChIKeyKBLDZXCLTPLZBN-UHFFFAOYSA-N
MW186.26 g/mol
LogP2.88
Rot. Bonds4

About 3-(2-methylanilino)pent-4-enenitrile

3-(2-methylanilino)pent-4-enenitrile (PubChem CID 67325941) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-(2-methylanilino)pent-4-enenitrile.

Molecular Properties

Compound Name3-(2-methylanilino)pent-4-enenitrile
PubChem CID67325941
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-(2-methylanilino)pent-4-enenitrile
SMILESC=CC(CC#N)Nc1ccccc1C
InChIInChI=1S/C12H14N2/c1-3-11(8-9-13)14-12-7-5-4-6-10(12)2/h3-7,11,14H,1,8H2,2H3
InChIKeyKBLDZXCLTPLZBN-UHFFFAOYSA-N
XLogP2.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 52.88
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

N-but-3-en-2-yl-2-methylaniline
CID 14765790
3-(1-phenylethylamino)pent-4-enenitrile
CID 67324977
N-[5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-2-methylaniline
CID 102050161
2-(2-methylanilino)acetonitrile
CID 28018
2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline
CID 166994856
ethane;N-ethenyl-2-methylaniline
CID 142183828
butane;N-ethenyl-2-methylaniline
CID 142042280
N-[(3S)-hex-1-en-3-yl]-2-iodoaniline
CID 56925727
4,4-dimethoxy-2-(2-methylanilino)butanenitrile
CID 66269954
2-methyl-2-(2-methylanilino)hex-5-enenitrile
CID 104655887
3-(2-iodoanilino)butanenitrile
CID 60912965
3-phenylpent-4-enenitrile
CID 14767512

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylanilino)pent-4-enenitrile?
The IUPAC name of 3-(2-methylanilino)pent-4-enenitrile (CID 67325941) is 3-(2-methylanilino)pent-4-enenitrile.
What is the SMILES notation for 3-(2-methylanilino)pent-4-enenitrile?
The canonical SMILES for 3-(2-methylanilino)pent-4-enenitrile is C=CC(CC#N)Nc1ccccc1C.
What is the InChIKey of 3-(2-methylanilino)pent-4-enenitrile?
The InChIKey is KBLDZXCLTPLZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-11(8-9-13)14-12-7-5-4-6-10(12)2/h3-7,11,14H,1,8H2,2H3.
What are the key properties of 3-(2-methylanilino)pent-4-enenitrile?
3-(2-methylanilino)pent-4-enenitrile has a molecular weight of 186.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylanilino)pent-4-enenitrile is sourced from PubChem (CID 67325941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).