2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile

C17H26N2 — CID 115253828

IUPAC2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H26N2/c1-6-14(10-18)11-19-12-15-7-8-16(9-13(15)2)17(3,4)5/h7-9,14,19H,6,11-12H2,1-5H3
InChIKeyLARQFXAKQRPNNZ-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.93
Rot. Bonds5

About 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile

2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile (PubChem CID 115253828) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
PubChem CID115253828
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile
SMILESCCC(C#N)CNCc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C17H26N2/c1-6-14(10-18)11-19-12-15-7-8-16(9-13(15)2)17(3,4)5/h7-9,14,19H,6,11-12H2,1-5H3
InChIKeyLARQFXAKQRPNNZ-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butyl-2-methylphenyl)methyl]ethanamine
CID 82470206
2-[[(2-bromophenyl)methylamino]methyl]butanenitrile
CID 115253867
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
1-(4-tert-butyl-2-methylphenyl)-N-methylmethanamine;molecular hydrogen
CID 176703161
N'-[(5-tert-butyl-2-methylphenyl)methyl]-2-ethylpropane-1,3-diamine
CID 115251439
1-N-[(4-tert-butyl-2-methylphenyl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222275
2-[[2-(2-methylphenyl)ethylamino]methyl]butanenitrile
CID 115254066
N'-[(4-tert-butyl-2-methylphenyl)methyl]butane-1,4-diamine
CID 115201234
2-[(4-tert-butyl-2-methylphenyl)methyl]-N-methylbutan-1-amine
CID 116931857
1-N-[(4-tert-butyl-2-methylphenyl)methyl]pentane-1,4-diamine
CID 115203855
2-(4-tert-butyl-2-methylphenyl)-N-(cyanomethyl)acetamide
CID 82478649
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile?
The IUPAC name of 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile (CID 115253828) is 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile.
What is the SMILES notation for 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile?
The canonical SMILES for 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile is CCC(C#N)CNCc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile?
The InChIKey is LARQFXAKQRPNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-6-14(10-18)11-19-12-15-7-8-16(9-13(15)2)17(3,4)5/h7-9,14,19H,6,11-12H2,1-5H3.
What are the key properties of 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile?
2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile has a molecular weight of 258.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-tert-butyl-2-methylphenyl)methylamino]methyl]butanenitrile is sourced from PubChem (CID 115253828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).