N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine

C17H29NO3 — CID 61484060

IUPACN-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOCCC(C)C)c(OC)c1
InChIInChI=1S/C17H29NO3/c1-5-18-13-15-6-7-16(17(12-15)19-4)21-11-10-20-9-8-14(2)3/h6-7,12,14,18H,5,8-11,13H2,1-4H3
InChIKeyKJOZAYZPSIDZOP-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.25
Rot. Bonds11

About N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine

N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine (PubChem CID 61484060) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
PubChem CID61484060
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOCCC(C)C)c(OC)c1
InChIInChI=1S/C17H29NO3/c1-5-18-13-15-6-7-16(17(12-15)19-4)21-11-10-20-9-8-14(2)3/h6-7,12,14,18H,5,8-11,13H2,1-4H3
InChIKeyKJOZAYZPSIDZOP-UHFFFAOYSA-N
XLogP3.25
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
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

1-[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61484059
N-[[4-methoxy-3-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106449790
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 61483916
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
N-[[5-methoxy-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61483691
N-[[3-bromo-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047070
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
CID 123919756
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
N-[[4-(3-fluoropropoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 81106899
N-[[3-[2-(2-methylpropoxy)ethoxy]-4-nitrophenyl]methyl]ethanamine
CID 106450084

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine (CID 61484060) is N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine is CCNCc1ccc(OCCOCCC(C)C)c(OC)c1.
What is the InChIKey of N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine?
The InChIKey is KJOZAYZPSIDZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-18-13-15-6-7-16(17(12-15)19-4)21-11-10-20-9-8-14(2)3/h6-7,12,14,18H,5,8-11,13H2,1-4H3.
What are the key properties of N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine?
N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine has a molecular weight of 295.42 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 61484060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).