N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine

C17H29NO3 — CID 63059033

IUPACN-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OC)cc1OCCC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-17(2,3)8-10-21-16-12-15(20-5)7-6-14(16)13-18-9-11-19-4/h6-7,12,18H,8-11,13H2,1-5H3
InChIKeyATDUJGOYSPSRMU-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.25
Rot. Bonds9

About N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine

N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine (PubChem CID 63059033) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
PubChem CID63059033
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OC)cc1OCCC(C)(C)C
InChIInChI=1S/C17H29NO3/c1-17(2,3)8-10-21-16-12-15(20-5)7-6-14(16)13-18-9-11-19-4/h6-7,12,18H,8-11,13H2,1-5H3
InChIKeyATDUJGOYSPSRMU-UHFFFAOYSA-N
XLogP3.25
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 63058855
N-[[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63061000
N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032736
2-methoxy-N-[(4-methoxy-2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 63060100
5-[5-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]pentanenitrile
CID 63058679
1-[5-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]propan-2-ol
CID 55146071
methyl 2-[5-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]acetate
CID 63060282
[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanamine
CID 54958135
2-methoxy-N-[[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 63059744
N-[[4-methoxy-2-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058315
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625291
1-[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]-N-methylmethanamine
CID 54957615

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine (CID 63059033) is N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OC)cc1OCCC(C)(C)C.
What is the InChIKey of N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine?
The InChIKey is ATDUJGOYSPSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-17(2,3)8-10-21-16-12-15(20-5)7-6-14(16)13-18-9-11-19-4/h6-7,12,18H,8-11,13H2,1-5H3.
What are the key properties of N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine?
N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine has a molecular weight of 295.42 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63059033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).