4-methyl-3-(2-methylidenebutylamino)benzonitrile

C13H16N2 — CID 66044026

IUPAC4-methyl-3-(2-methylidenebutylamino)benzonitrile
SMILESC=C(CC)CNc1cc(C#N)ccc1C
InChIInChI=1S/C13H16N2/c1-4-10(2)9-15-13-7-12(8-14)6-5-11(13)3/h5-7,15H,2,4,9H2,1,3H3
InChIKeyNLDKKDIUGSAEHU-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.24
Rot. Bonds4

About 4-methyl-3-(2-methylidenebutylamino)benzonitrile

4-methyl-3-(2-methylidenebutylamino)benzonitrile (PubChem CID 66044026) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-methyl-3-(2-methylidenebutylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(2-methylidenebutylamino)benzonitrile
PubChem CID66044026
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name4-methyl-3-(2-methylidenebutylamino)benzonitrile
SMILESC=C(CC)CNc1cc(C#N)ccc1C
InChIInChI=1S/C13H16N2/c1-4-10(2)9-15-13-7-12(8-14)6-5-11(13)3/h5-7,15H,2,4,9H2,1,3H3
InChIKeyNLDKKDIUGSAEHU-UHFFFAOYSA-N
XLogP3.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.24
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

3-(ethylamino)-4-methylbenzonitrile
CID 62105760
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546
2-(5-cyano-2-methylanilino)-N-(2-methylbutan-2-yl)acetamide
CID 47475196
2-(5-cyano-2-methylanilino)-N-cyclohexylacetamide
CID 62059710
3-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62104657
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
N,N-bis(2-cyanoethyl)-2-(5-cyano-2-methylanilino)acetamide
CID 71919291
2-(5-cyano-2-methylanilino)-N-(3-methylbutyl)acetamide
CID 47475199
ethyl (E)-4-(5-cyano-2-methylanilino)but-2-enoate
CID 80548112
2-(5-cyano-2-methylanilino)-N-(3-methylphenyl)acetamide
CID 62060345
4-chloro-2-(2-methylidenebutylamino)benzonitrile
CID 66044755

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(2-methylidenebutylamino)benzonitrile?
The IUPAC name of 4-methyl-3-(2-methylidenebutylamino)benzonitrile (CID 66044026) is 4-methyl-3-(2-methylidenebutylamino)benzonitrile.
What is the SMILES notation for 4-methyl-3-(2-methylidenebutylamino)benzonitrile?
The canonical SMILES for 4-methyl-3-(2-methylidenebutylamino)benzonitrile is C=C(CC)CNc1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-(2-methylidenebutylamino)benzonitrile?
The InChIKey is NLDKKDIUGSAEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-4-10(2)9-15-13-7-12(8-14)6-5-11(13)3/h5-7,15H,2,4,9H2,1,3H3.
What are the key properties of 4-methyl-3-(2-methylidenebutylamino)benzonitrile?
4-methyl-3-(2-methylidenebutylamino)benzonitrile has a molecular weight of 200.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-methylidenebutylamino)benzonitrile is sourced from PubChem (CID 66044026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).