(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

C16H24N2O2 — CID 91810608

IUPAC(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc([C@](C#N)(CCCN)C(C)C)cc1OC
InChIInChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3/t16-/m0/s1
InChIKeyUCWOSFAANAZHKR-INIZCTEOSA-N
MW276.38 g/mol
LogP2.86
Rot. Bonds7

About (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile

(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (PubChem CID 91810608) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
PubChem CID91810608
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc([C@](C#N)(CCCN)C(C)C)cc1OC
InChIInChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3/t16-/m0/s1
InChIKeyUCWOSFAANAZHKR-INIZCTEOSA-N
XLogP2.86
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
CID 138402817
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-(3,4-dimethoxyphenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylbutanenitrile
CID 59412306
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
CID 163987712
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The IUPAC name of (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile (CID 91810608) is (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is COc1ccc([C@](C#N)(CCCN)C(C)C)cc1OC.
What is the InChIKey of (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
The InChIKey is UCWOSFAANAZHKR-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(2)16(11-18,8-5-9-17)13-6-7-14(19-3)15(10-13)20-4/h6-7,10,12H,5,8-9,17H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile?
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 91810608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).