2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile

C16H24N2O — CID 116960530

IUPAC2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C16H24N2O/c1-6-12(10-17)16(18-4)13-7-8-15(19-5)14(9-13)11(2)3/h7-9,11-12,16,18H,6H2,1-5H3
InChIKeyDSUAHTCNHCHKKC-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.63
Rot. Bonds6

About 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile

2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile (PubChem CID 116960530) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
PubChem CID116960530
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(OC)c(C(C)C)c1
InChIInChI=1S/C16H24N2O/c1-6-12(10-17)16(18-4)13-7-8-15(19-5)14(9-13)11(2)3/h7-9,11-12,16,18H,6H2,1-5H3
InChIKeyDSUAHTCNHCHKKC-UHFFFAOYSA-N
XLogP3.63
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
2-[amino-(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116946160
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
1-chloro-1-(4-methoxy-3-propan-2-ylphenyl)-N-methylmethanamine
CID 116962055
3-amino-1-(4-methoxy-3-propan-2-ylphenyl)-1-(methylamino)propan-2-ol
CID 116957636
3-(4-methoxy-3-propan-2-ylphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953316
3-(dimethylamino)-3-(4-methoxy-3-propan-2-ylphenyl)propanenitrile
CID 116909895
3-(4-methoxy-3-propan-2-ylphenyl)-2,2-dimethyl-3-(methylamino)propanenitrile
CID 116955693
2-[2,3-dihydro-1H-inden-5-yl(methylamino)methyl]butanenitrile
CID 116960523
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methanol
CID 116954636

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile (CID 116960530) is 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1ccc(OC)c(C(C)C)c1.
What is the InChIKey of 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile?
The InChIKey is DSUAHTCNHCHKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-6-12(10-17)16(18-4)13-7-8-15(19-5)14(9-13)11(2)3/h7-9,11-12,16,18H,6H2,1-5H3.
What are the key properties of 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile?
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile is sourced from PubChem (CID 116960530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).