2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile

C25H42N2O2 — CID 70066338

IUPAC2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
SMILESCCCCCCCCCNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C25H42N2O2/c1-6-7-8-9-10-11-12-17-27-18-13-16-25(20-26,21(2)3)22-14-15-23(28-4)24(19-22)29-5/h14-15,19,21,27H,6-13,16-18H2,1-5H3
InChIKeyVSFSNMPVCGXJOQ-UHFFFAOYSA-N
MW402.62 g/mol
LogP6.24
Rot. Bonds16

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

2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile (PubChem CID 70066338) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
PubChem CID70066338
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
SMILESCCCCCCCCCNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C25H42N2O2/c1-6-7-8-9-10-11-12-17-27-18-13-16-25(20-26,21(2)3)22-14-15-23(28-4)24(19-22)29-5/h14-15,19,21,27H,6-13,16-18H2,1-5H3
InChIKeyVSFSNMPVCGXJOQ-UHFFFAOYSA-N
XLogP6.24
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
CID 19038594
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
CID 18426340
5-[4-(butylamino)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 11247962
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
ethyl N-[2-cyano-2-(3,4-dimethoxyphenyl)-3-methylbutyl]carbamate
CID 163987712

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile (CID 70066338) is 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile is CCCCCCCCCNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile?
The InChIKey is VSFSNMPVCGXJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-6-7-8-9-10-11-12-17-27-18-13-16-25(20-26,21(2)3)22-14-15-23(28-4)24(19-22)29-5/h14-15,19,21,27H,6-13,16-18H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile has a molecular weight of 402.62 g/mol, XLogP of 6.24, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 70066338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).