6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile

C21H27N3O2 — CID 59730244

IUPAC6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
SMILESCCOc1cc(CNCCC(C)(C)C)ccc1Oc1ccc(C#N)cn1
InChIInChI=1S/C21H27N3O2/c1-5-25-19-12-16(14-23-11-10-21(2,3)4)6-8-18(19)26-20-9-7-17(13-22)15-24-20/h6-9,12,15,23H,5,10-11,14H2,1-4H3
InChIKeyTUMWRSNVIDPIRN-UHFFFAOYSA-N
MW353.47 g/mol
LogP4.67
Rot. Bonds8

About 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile

6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile (PubChem CID 59730244) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
PubChem CID59730244
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile
SMILESCCOc1cc(CNCCC(C)(C)C)ccc1Oc1ccc(C#N)cn1
InChIInChI=1S/C21H27N3O2/c1-5-25-19-12-16(14-23-11-10-21(2,3)4)6-8-18(19)26-20-9-7-17(13-22)15-24-20/h6-9,12,15,23H,5,10-11,14H2,1-4H3
InChIKeyTUMWRSNVIDPIRN-UHFFFAOYSA-N
XLogP4.67
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-ethoxy-4-propoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126744
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
tert-butyl N-[[3-chloro-4-[(5-cyano-2-pyridinyl)oxy]phenyl]methyl]-N-(3,3-dimethylbutyl)carbamate
CID 59730103
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[(3,3-dimethylbutylamino)methyl]quinoline-6-carbonitrile
CID 22601654
6-(2,5-dimethylphenoxy)pyridine-3-carbonitrile
CID 24698854
1-N-[(4-ethoxy-3-methylphenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200606
4-[[5-(chloromethyl)-2-pyridinyl]oxy]-3-methoxybenzonitrile
CID 80628683
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
2-[(3,4-diethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17291954
6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
CID 87560923
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile (CID 59730244) is 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile is CCOc1cc(CNCCC(C)(C)C)ccc1Oc1ccc(C#N)cn1.
What is the InChIKey of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
The InChIKey is TUMWRSNVIDPIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-25-19-12-16(14-23-11-10-21(2,3)4)6-8-18(19)26-20-9-7-17(13-22)15-24-20/h6-9,12,15,23H,5,10-11,14H2,1-4H3.
What are the key properties of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile?
6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile has a molecular weight of 353.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-ethoxyphenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 59730244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).