2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile

C16H24N2O — CID 116946154

IUPAC2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H24N2O/c1-6-11(10-17)15(18)12-7-8-14(19-5)13(9-12)16(2,3)4/h7-9,11,15H,6,18H2,1-5H3
InChIKeyKIVWEMUUKLQEIO-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.54
Rot. Bonds4

About 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile

2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile (PubChem CID 116946154) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile
PubChem CID116946154
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(N)c1ccc(OC)c(C(C)(C)C)c1
InChIInChI=1S/C16H24N2O/c1-6-11(10-17)15(18)12-7-8-14(19-5)13(9-12)16(2,3)4/h7-9,11,15H,6,18H2,1-5H3
InChIKeyKIVWEMUUKLQEIO-UHFFFAOYSA-N
XLogP3.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
1-(3-tert-butyl-4-methoxyphenyl)propan-1-amine
CID 82048896
3-amino-3-(3-tert-butyl-4-methoxyphenyl)-2,2-dimethylpropanenitrile
CID 116940362
amino-(3-tert-butyl-4-methoxyphenyl)methanol
CID 116939595
2-[amino-(5-ethyl-2-methoxyphenyl)methyl]butanenitrile
CID 116946182
1-(3-tert-butyl-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939282
1-(3-tert-butyl-4-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 116932438
2-[amino-(4-butan-2-ylphenyl)methyl]butanenitrile
CID 116946153
2-(2-methoxy-5-pentan-3-ylphenyl)propan-2-amine
CID 117343688
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
3-(3-tert-butyl-4-methoxyphenyl)pentanoic acid
CID 112501948
2-[amino-(3-fluorophenyl)methyl]butanenitrile
CID 116946249

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile?
The IUPAC name of 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile (CID 116946154) is 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile is CCC(C#N)C(N)c1ccc(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile?
The InChIKey is KIVWEMUUKLQEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-6-11(10-17)15(18)12-7-8-14(19-5)13(9-12)16(2,3)4/h7-9,11,15H,6,18H2,1-5H3.
What are the key properties of 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile?
2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-tert-butyl-4-methoxyphenyl)methyl]butanenitrile is sourced from PubChem (CID 116946154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).