N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine

C17H29NO3 — CID 62017074

IUPACN-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCCCOCCOCc1cc(CNCC)ccc1OC
InChIInChI=1S/C17H29NO3/c1-4-6-9-20-10-11-21-14-16-12-15(13-18-5-2)7-8-17(16)19-3/h7-8,12,18H,4-6,9-11,13-14H2,1-3H3
InChIKeyARFMKWJHXOVHEI-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.14
Rot. Bonds12

About N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine

N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine (PubChem CID 62017074) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
PubChem CID62017074
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
SMILESCCCCOCCOCc1cc(CNCC)ccc1OC
InChIInChI=1S/C17H29NO3/c1-4-6-9-20-10-11-21-14-16-12-15(13-18-5-2)7-8-17(16)19-3/h7-8,12,18H,4-6,9-11,13-14H2,1-3H3
InChIKeyARFMKWJHXOVHEI-UHFFFAOYSA-N
XLogP3.14
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
CID 90741984
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
CID 62018951
N-[[3-(butoxymethyl)-4-fluorophenyl]methyl]ethanamine
CID 107457168
N-[[3-(2,2-difluoroethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 82005147
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylbutan-1-amine
CID 62019095
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]-N-methylmethanamine
CID 62018577
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-methylpentan-1-amine
CID 62017038
N-[[3-(butan-2-yloxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62018205

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine (CID 62017074) is N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine is CCCCOCCOCc1cc(CNCC)ccc1OC.
What is the InChIKey of N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
The InChIKey is ARFMKWJHXOVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-4-6-9-20-10-11-21-14-16-12-15(13-18-5-2)7-8-17(16)19-3/h7-8,12,18H,4-6,9-11,13-14H2,1-3H3.
What are the key properties of N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine?
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine has a molecular weight of 295.42 g/mol, XLogP of 3.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine is sourced from PubChem (CID 62017074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).