2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile

C17H26N2 — CID 116913691

IUPAC2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
SMILESCCC(C)c1ccc(C(C(C#N)CC)N(C)C)cc1
InChIInChI=1S/C17H26N2/c1-6-13(3)15-8-10-16(11-9-15)17(19(4)5)14(7-2)12-18/h8-11,13-14,17H,6-7H2,1-5H3
InChIKeySKXAEHLRKCBLOA-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.35
Rot. Bonds6

About 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile

2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile (PubChem CID 116913691) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
PubChem CID116913691
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
SMILESCCC(C)c1ccc(C(C(C#N)CC)N(C)C)cc1
InChIInChI=1S/C17H26N2/c1-6-13(3)15-8-10-16(11-9-15)17(19(4)5)14(7-2)12-18/h8-11,13-14,17H,6-7H2,1-5H3
InChIKeySKXAEHLRKCBLOA-UHFFFAOYSA-N
XLogP4.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
2-[dimethylamino(1H-pyrrol-3-yl)methyl]butanenitrile
CID 116913716
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
2-amino-3-(4-butan-2-ylphenyl)-3-(dimethylamino)propan-1-ol
CID 116911554
2-[(4-butan-2-yl-N-methylanilino)methyl]butanenitrile
CID 115253627
1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
CID 116915181
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254458
2-[dimethylamino(pyridin-2-yl)methyl]butanenitrile
CID 116913747
2-(4-butan-2-ylphenyl)-2,2-difluoroacetonitrile
CID 116840569
3-(4-chlorophenyl)-2-ethylbutanenitrile
CID 174281848
2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913696
1-butan-2-yl-4-(3-methylbut-1-ynyl)benzene;2,3-dimethylbutane;ethane
CID 144704495

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile?
The IUPAC name of 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile (CID 116913691) is 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile is CCC(C)c1ccc(C(C(C#N)CC)N(C)C)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile?
The InChIKey is SKXAEHLRKCBLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-6-13(3)15-8-10-16(11-9-15)17(19(4)5)14(7-2)12-18/h8-11,13-14,17H,6-7H2,1-5H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile?
2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile has a molecular weight of 258.41 g/mol, XLogP of 4.35, 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-ylphenyl)-(dimethylamino)methyl]butanenitrile is sourced from PubChem (CID 116913691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).