(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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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).