2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine

C17H29NO — CID 66232695

IUPAC2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine
SMILESCNC(COCCC(C)(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C17H29NO/c1-13-7-8-15(11-14(13)2)16(18-6)12-19-10-9-17(3,4)5/h7-8,11,16,18H,9-10,12H2,1-6H3
InChIKeyVCOSSUJEOZBGRK-UHFFFAOYSA-N
MW263.43 g/mol
LogP4.02
Rot. Bonds6

About 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine

2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine (PubChem CID 66232695) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine
PubChem CID66232695
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine
SMILESCNC(COCCC(C)(C)C)c1ccc(C)c(C)c1
InChIInChI=1S/C17H29NO/c1-13-7-8-15(11-14(13)2)16(18-6)12-19-10-9-17(3,4)5/h7-8,11,16,18H,9-10,12H2,1-6H3
InChIKeyVCOSSUJEOZBGRK-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutoxy)-1-(4-ethylphenyl)-N-methylethanamine
CID 66234501
2-(cyclopentylmethoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 66321330
2-(2,6-dimethylphenoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 63476117
(2R)-2-(3,4-dimethylphenyl)-2-(methylamino)ethanol
CID 93471271
2-(3,3-dimethylbutoxy)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 66233587
2-(3,3-dimethylbutoxy)-N-methyl-1-naphthalen-1-ylethanamine
CID 66232471
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82960807
1-(3,4-dimethylphenyl)-N'-(2-ethoxyethyl)-N'-ethyl-N-methylethane-1,2-diamine
CID 63695773
[1-(3,4-dimethylphenyl)-2-(2,2,2-trifluoroethoxy)ethyl]hydrazine
CID 103217414
N-methyl-1-(3-methylphenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82788388
1-(4-fluoro-3-methylphenyl)-N-methyl-2-(2,2,3,3-tetrafluoropropoxy)ethanamine
CID 103475495
1-(3,4-dimethylphenyl)-N-methyl-2-octan-2-yloxyethanamine
CID 63474755

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine?
The IUPAC name of 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine (CID 66232695) is 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine is CNC(COCCC(C)(C)C)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine?
The InChIKey is VCOSSUJEOZBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-13-7-8-15(11-14(13)2)16(18-6)12-19-10-9-17(3,4)5/h7-8,11,16,18H,9-10,12H2,1-6H3.
What are the key properties of 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine?
2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine has a molecular weight of 263.43 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutoxy)-1-(3,4-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 66232695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).