N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine

C17H29NO2 — CID 62017826

IUPACN-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(COCCCC(C)C)c1
InChIInChI=1S/C17H29NO2/c1-5-18-12-15-8-9-17(19-4)16(11-15)13-20-10-6-7-14(2)3/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3
InChIKeyOBDUIOILBSOIET-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.76
Rot. Bonds10

About N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine

N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine (PubChem CID 62017826) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
PubChem CID62017826
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)c(COCCCC(C)C)c1
InChIInChI=1S/C17H29NO2/c1-5-18-12-15-8-9-17(19-4)16(11-15)13-20-10-6-7-14(2)3/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3
InChIKeyOBDUIOILBSOIET-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
N-[[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 107457069
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 82005147
3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
CID 90741984
1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
CID 62018951
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]-N-methylmethanamine
CID 62018577
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-2-methyl-N-propan-2-ylpropan-1-amine
CID 62018369
N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61484060
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295
1-[4-methoxy-3-(4,4,4-trifluorobutoxymethyl)phenyl]-N-methylmethanamine
CID 82790045

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine (CID 62017826) is N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine is CCNCc1ccc(OC)c(COCCCC(C)C)c1.
What is the InChIKey of N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
The InChIKey is OBDUIOILBSOIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-18-12-15-8-9-17(19-4)16(11-15)13-20-10-6-7-14(2)3/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3.
What are the key properties of N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine?
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine has a molecular weight of 279.42 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 62017826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).