2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile

C16H24N2O3 — CID 82020046

IUPAC2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(C(C#N)NCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C16H24N2O3/c1-11(2)6-7-18-13(10-17)12-8-14(19-3)16(21-5)15(9-12)20-4/h8-9,11,13,18H,6-7H2,1-5H3
InChIKeyMQAISTNLQXNCLC-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.91
Rot. Bonds8

About 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile

2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile (PubChem CID 82020046) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
PubChem CID82020046
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(C(C#N)NCCC(C)C)cc(OC)c1OC
InChIInChI=1S/C16H24N2O3/c1-11(2)6-7-18-13(10-17)12-8-14(19-3)16(21-5)15(9-12)20-4/h8-9,11,13,18H,6-7H2,1-5H3
InChIKeyMQAISTNLQXNCLC-UHFFFAOYSA-N
XLogP2.91
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 43115147
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
2-(3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 112500762
2-(3-methylbutylamino)-2-thiophen-3-ylacetonitrile
CID 84817819
2-anilino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 102470175
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887415
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
N-(2-methylpropoxy)-1-(3,4,5-trimethoxyphenyl)ethanamine
CID 82711410
N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-yn-1-amine
CID 43363384

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile (CID 82020046) is 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile is COc1cc(C(C#N)NCCC(C)C)cc(OC)c1OC.
What is the InChIKey of 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
The InChIKey is MQAISTNLQXNCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11(2)6-7-18-13(10-17)12-8-14(19-3)16(21-5)15(9-12)20-4/h8-9,11,13,18H,6-7H2,1-5H3.
What are the key properties of 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile?
2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile has a molecular weight of 292.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylamino)-2-(3,4,5-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 82020046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).