1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine

C17H29NO2 — CID 66232006

IUPAC1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC)c(COCCC(C)(C)C)c1
InChIInChI=1S/C17H29NO2/c1-13(18-5)14-7-8-16(19-6)15(11-14)12-20-10-9-17(2,3)4/h7-8,11,13,18H,9-10,12H2,1-6H3
InChIKeyXAKCMIAKDCKFBJ-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.93
Rot. Bonds7

About 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine

1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine (PubChem CID 66232006) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine
PubChem CID66232006
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC)c(COCCC(C)(C)C)c1
InChIInChI=1S/C17H29NO2/c1-13(18-5)14-7-8-16(19-6)15(11-14)12-20-10-9-17(2,3)4/h7-8,11,13,18H,9-10,12H2,1-6H3
InChIKeyXAKCMIAKDCKFBJ-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]-N-methylethanamine
CID 106665328
1-[4-methoxy-3-[(3-methoxy-3-methylbutoxy)methyl]phenyl]ethanol
CID 106666594
N-ethyl-2-[(2-methoxy-5-propan-2-ylphenyl)methoxy]ethanamine
CID 82353953
N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylbut-3-yn-2-amine
CID 63998709
1-[3-(2-cyclobutylethoxymethyl)-4-methoxyphenyl]-N-ethylethanamine
CID 106201082
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
2-methoxy-N-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethyl]-2-methylpropan-1-amine
CID 115728707
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]ethanamine
CID 54936626
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]-N-methylethanamine
CID 54935544
4-bromo-1-methoxy-2-[(3-methoxy-3-methylbutoxy)methyl]benzene
CID 106666445
5-[2-methoxy-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 62228216

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine (CID 66232006) is 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine is CNC(C)c1ccc(OC)c(COCCC(C)(C)C)c1.
What is the InChIKey of 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine?
The InChIKey is XAKCMIAKDCKFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(18-5)14-7-8-16(19-6)15(11-14)12-20-10-9-17(2,3)4/h7-8,11,13,18H,9-10,12H2,1-6H3.
What are the key properties of 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine?
1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine has a molecular weight of 279.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine is sourced from PubChem (CID 66232006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).