3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine

C16H27NO3 — CID 107852059

IUPAC3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
SMILESCCOC(CCNCCc1cccc(OC)c1)OCC
InChIInChI=1S/C16H27NO3/c1-4-19-16(20-5-2)10-12-17-11-9-14-7-6-8-15(13-14)18-3/h6-8,13,16-17H,4-5,9-12H2,1-3H3
InChIKeyLGWWWPOYVWKKCA-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.62
Rot. Bonds11

About 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine

3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 107852059) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
PubChem CID107852059
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
SMILESCCOC(CCNCCc1cccc(OC)c1)OCC
InChIInChI=1S/C16H27NO3/c1-4-19-16(20-5-2)10-12-17-11-9-14-7-6-8-15(13-14)18-3/h6-8,13,16-17H,4-5,9-12H2,1-3H3
InChIKeyLGWWWPOYVWKKCA-UHFFFAOYSA-N
XLogP2.62
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(3-methoxyphenyl)ethyl]-N-propylpropane-1,3-diamine
CID 113410220
2-(3-methoxyphenyl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 107852103
3-chloro-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine
CID 115215888
N-[2-(3-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 103846287
N-[2-(3-methoxyphenyl)ethyl]heptan-4-amine
CID 103729443
4-methoxy-N-[2-(3-methoxyphenyl)ethyl]butan-1-amine
CID 114009157
1-ethoxy-3-[2-(3-methoxyphenyl)ethylamino]propan-2-ol
CID 107093297
1,1-diethoxy-4-(3-methoxyphenyl)butan-2-ol
CID 101485664
2-cyclopropyl-N-[2-(3-methoxyphenyl)ethyl]ethanamine
CID 107852145
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
CID 107852146
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine (CID 107852059) is 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine is CCOC(CCNCCc1cccc(OC)c1)OCC.
What is the InChIKey of 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is LGWWWPOYVWKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-19-16(20-5-2)10-12-17-11-9-14-7-6-8-15(13-14)18-3/h6-8,13,16-17H,4-5,9-12H2,1-3H3.
What are the key properties of 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine?
3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-N-[2-(3-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 107852059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).