2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile

C17H26N2 — CID 115254458

IUPAC2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCCC(C)c1ccc(CNCC(C#N)C(C)C)cc1
InChIInChI=1S/C17H26N2/c1-5-14(4)16-8-6-15(7-9-16)11-19-12-17(10-18)13(2)3/h6-9,13-14,17,19H,5,11-12H2,1-4H3
InChIKeyLWOLDPKLGGIWBO-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.09
Rot. Bonds7

About 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile

2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile (PubChem CID 115254458) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
PubChem CID115254458
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile
SMILESCCC(C)c1ccc(CNCC(C#N)C(C)C)cc1
InChIInChI=1S/C17H26N2/c1-5-14(4)16-8-6-15(7-9-16)11-19-12-17(10-18)13(2)3/h6-9,13-14,17,19H,5,11-12H2,1-4H3
InChIKeyLWOLDPKLGGIWBO-UHFFFAOYSA-N
XLogP4.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202535
1-[[(4-butan-2-ylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245245
N'-[(4-butan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 115195281
2-[(benzylamino)methyl]-3-hydroxypentanenitrile
CID 19099320
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
2-[[(4-ethylphenyl)methylamino]methyl]butanenitrile
CID 115253744
N'-[(4-butan-2-ylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201902
2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913691
N'-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203171
N-[(4-ethylphenyl)methyl]-2-phenylpropan-1-amine
CID 43079999
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
N-[2-(4-butan-2-ylphenyl)ethyl]-2-methylpropan-1-amine
CID 82262124

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile (CID 115254458) is 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile is CCC(C)c1ccc(CNCC(C#N)C(C)C)cc1.
What is the InChIKey of 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile?
The InChIKey is LWOLDPKLGGIWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-5-14(4)16-8-6-15(7-9-16)11-19-12-17(10-18)13(2)3/h6-9,13-14,17,19H,5,11-12H2,1-4H3.
What are the key properties of 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile?
2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile has a molecular weight of 258.41 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-butan-2-ylphenyl)methylamino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).