3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline

C16H28N2O — CID 55007073

IUPAC3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CN(C)C(C)C(C)(C)C
InChIInChI=1S/C16H28N2O/c1-7-19-15-9-8-14(17)10-13(15)11-18(6)12(2)16(3,4)5/h8-10,12H,7,11,17H2,1-6H3
InChIKeyOYWFFUPEVXYYIW-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.53
Rot. Bonds5

About 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline

3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline (PubChem CID 55007073) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline
PubChem CID55007073
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CN(C)C(C)C(C)(C)C
InChIInChI=1S/C16H28N2O/c1-7-19-15-9-8-14(17)10-13(15)11-18(6)12(2)16(3,4)5/h8-10,12H,7,11,17H2,1-6H3
InChIKeyOYWFFUPEVXYYIW-UHFFFAOYSA-N
XLogP3.53
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]aniline
CID 113281322
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
2-[(5-amino-2-ethoxyphenyl)methyl-methylamino]acetamide
CID 43373771
4-ethoxy-3-[[methyl-[(2-methylphenyl)methyl]amino]methyl]aniline
CID 43574952
3-[[cyclopentyl(ethyl)amino]methyl]-4-ethoxyaniline
CID 43540722
4-N-(3,3-dimethylbutan-2-yl)-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677519
3-[[cyclopropylmethyl(ethyl)amino]methyl]-4-ethoxyaniline
CID 63955929
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-ethoxyaniline
CID 62861106
N-[(5-amino-2-ethoxyphenyl)methyl]-N-methyloxan-4-amine
CID 43610736
4-[(5-amino-2-ethoxyphenyl)methyl-methylamino]benzonitrile
CID 62970763
3-(butan-2-ylsulfonylmethyl)-4-ethoxyaniline
CID 43382318
4-ethoxy-3-(propoxymethyl)aniline
CID 43260240

Frequently Asked Questions

What is the IUPAC name of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline?
The IUPAC name of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline (CID 55007073) is 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline?
The canonical SMILES for 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline is CCOc1ccc(N)cc1CN(C)C(C)C(C)(C)C.
What is the InChIKey of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline?
The InChIKey is OYWFFUPEVXYYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-7-19-15-9-8-14(17)10-13(15)11-18(6)12(2)16(3,4)5/h8-10,12H,7,11,17H2,1-6H3.
What are the key properties of 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline?
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline has a molecular weight of 264.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-ethoxyaniline is sourced from PubChem (CID 55007073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).