2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile

C16H24N2O3 — CID 65257056

IUPAC2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
SMILESCOc1cc(NCCCC(C)(C)C#N)cc(OC)c1OC
InChIInChI=1S/C16H24N2O3/c1-16(2,11-17)7-6-8-18-12-9-13(19-3)15(21-5)14(10-12)20-4/h9-10,18H,6-8H2,1-5H3
InChIKeyPNMZFWCZIWFHEB-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.45
Rot. Bonds8

About 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile

2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile (PubChem CID 65257056) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
PubChem CID65257056
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile
SMILESCOc1cc(NCCCC(C)(C)C#N)cc(OC)c1OC
InChIInChI=1S/C16H24N2O3/c1-16(2,11-17)7-6-8-18-12-9-13(19-3)15(21-5)14(10-12)20-4/h9-10,18H,6-8H2,1-5H3
InChIKeyPNMZFWCZIWFHEB-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4,5-trimethoxyanilino)propane-1-thiol
CID 115224657
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
5-anilino-2,2-dimethylpentanenitrile
CID 65256464
2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile
CID 94690084
2-(3,4,5-trimethoxyanilino)ethanol
CID 28571961
3,4,5-trimethoxy-N-[3-(2-methoxyethoxy)propyl]aniline
CID 103409297
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
6-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylhexanenitrile
CID 107573877
5-(3-fluoroanilino)-2,2-dimethylpentanenitrile
CID 65256904
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
3,4,5-trimethoxy-N-[3-[4-[3-(3,4,5-trimethoxyanilino)propyl]-1,4-diazepan-1-yl]propyl]aniline
CID 15728776

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile (CID 65257056) is 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile is COc1cc(NCCCC(C)(C)C#N)cc(OC)c1OC.
What is the InChIKey of 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile?
The InChIKey is PNMZFWCZIWFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,11-17)7-6-8-18-12-9-13(19-3)15(21-5)14(10-12)20-4/h9-10,18H,6-8H2,1-5H3.
What are the key properties of 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile?
2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile has a molecular weight of 292.38 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(3,4,5-trimethoxyanilino)pentanenitrile is sourced from PubChem (CID 65257056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).