N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine

C17H29NO3 — CID 103032736

IUPACN-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)cc1OCCC(C)(C)OC
InChIInChI=1S/C17H29NO3/c1-6-10-18-13-14-7-8-15(19-4)12-16(14)21-11-9-17(2,3)20-5/h7-8,12,18H,6,9-11,13H2,1-5H3
InChIKeyJYNIOHMHWRQNNS-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.39
Rot. Bonds10

About N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine

N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine (PubChem CID 103032736) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
PubChem CID103032736
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)cc1OCCC(C)(C)OC
InChIInChI=1S/C17H29NO3/c1-6-10-18-13-14-7-8-15(19-4)12-16(14)21-11-9-17(2,3)20-5/h7-8,12,18H,6,9-11,13H2,1-5H3
InChIKeyJYNIOHMHWRQNNS-UHFFFAOYSA-N
XLogP3.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.39
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

N-[[4-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 61267983
N-[[2-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63059033
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
N-[[4-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449993
N-[[2-(ethoxymethoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65369345
N-[[4-methoxy-2-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 61268729
N-[(2-hept-6-enoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 107006122
N-[(2-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 43472507
N-[[5-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 115942152
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
2-[5-methoxy-2-(propylaminomethyl)phenoxy]-N-methylacetamide
CID 61268168
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513169

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine (CID 103032736) is N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)cc1OCCC(C)(C)OC.
What is the InChIKey of N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is JYNIOHMHWRQNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-6-10-18-13-14-7-8-15(19-4)12-16(14)21-11-9-17(2,3)20-5/h7-8,12,18H,6,9-11,13H2,1-5H3.
What are the key properties of N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103032736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).