2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile

C16H24N2 — CID 115253627

IUPAC2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1ccc(C(C)CC)cc1
InChIInChI=1S/C16H24N2/c1-5-13(3)15-7-9-16(10-8-15)18(4)12-14(6-2)11-17/h7-10,13-14H,5-6,12H2,1-4H3
InChIKeyJNAXDJZBMORYJD-UHFFFAOYSA-N
MW244.38 g/mol
LogP4.19
Rot. Bonds6

About 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile

2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile (PubChem CID 115253627) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile
PubChem CID115253627
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile
SMILESCCC(C#N)CN(C)c1ccc(C(C)CC)cc1
InChIInChI=1S/C16H24N2/c1-5-13(3)15-7-9-16(10-8-15)18(4)12-14(6-2)11-17/h7-10,13-14H,5-6,12H2,1-4H3
InChIKeyJNAXDJZBMORYJD-UHFFFAOYSA-N
XLogP4.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[[N-methyl-4-(2-methylpropyl)anilino]methyl]butanenitrile
CID 115253625
2-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]butanenitrile
CID 115253656
3-(4-butan-2-yl-N-methylanilino)propan-1-ol
CID 115216712
2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913691
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965
N-(4-butan-2-ylphenyl)-4-propan-2-yl-N-(4-propan-2-ylphenyl)aniline;ethane
CID 143909835
(4R)-2-ethyl-4-phenylpentanenitrile
CID 58510500
2-[[methyl(naphthalen-1-yl)amino]methyl]butanenitrile
CID 115253733
[1-[(4-butan-2-yl-N-methylanilino)methyl]cyclopropyl]methanol
CID 115243332
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
4-[(E)-2-[4-[(E)-2-[4-(4-butan-2-yl-N-(4-butan-2-ylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]-N,N-bis(4-butan-2-ylphenyl)aniline
CID 59722331
2-[4-(dimethylamino)phenyl]butanenitrile
CID 83684528

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile?
The IUPAC name of 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile (CID 115253627) is 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile?
The canonical SMILES for 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile is CCC(C#N)CN(C)c1ccc(C(C)CC)cc1.
What is the InChIKey of 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile?
The InChIKey is JNAXDJZBMORYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-5-13(3)15-7-9-16(10-8-15)18(4)12-14(6-2)11-17/h7-10,13-14H,5-6,12H2,1-4H3.
What are the key properties of 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile?
2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile has a molecular weight of 244.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile is sourced from PubChem (CID 115253627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).