2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine

C16H25NO3 — CID 78910495

IUPAC2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccccc1CNCC(OCC)OCC
InChIInChI=1S/C16H25NO3/c1-4-11-20-15-10-8-7-9-14(15)12-17-13-16(18-5-2)19-6-3/h4,7-10,16-17H,1,5-6,11-13H2,2-3H3
InChIKeyDKQWTNDGVHIVHF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.74
Rot. Bonds11

About 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine

2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine (PubChem CID 78910495) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
PubChem CID78910495
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
SMILESC=CCOc1ccccc1CNCC(OCC)OCC
InChIInChI=1S/C16H25NO3/c1-4-11-20-15-10-8-7-9-14(15)12-17-13-16(18-5-2)19-6-3/h4,7-10,16-17H,1,5-6,11-13H2,2-3H3
InChIKeyDKQWTNDGVHIVHF-UHFFFAOYSA-N
XLogP2.74
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethoxy-N-[(2-methoxyphenyl)methyl]ethanamine
CID 78910443
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 11988163
N-[(2-prop-2-enoxyphenyl)methyl]ethanamine;hydrochloride
CID 17123243
1-phenyl-2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
CID 43220929
N-[(2-prop-2-enoxyphenyl)methyl]but-2-yn-1-amine
CID 115866301
N-[(2-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 43221042
2-[(2-prop-2-enoxyphenyl)methylamino]ethanol
CID 7937309
N-[(2,3-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 10612980
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]pentan-3-amine
CID 54954351
1,1-dimethyl-2-[(2-prop-2-enoxyphenyl)methyl]hydrazine
CID 83005876
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 103702186

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The IUPAC name of 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine (CID 78910495) is 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine is C=CCOc1ccccc1CNCC(OCC)OCC.
What is the InChIKey of 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
The InChIKey is DKQWTNDGVHIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-11-20-15-10-8-7-9-14(15)12-17-13-16(18-5-2)19-6-3/h4,7-10,16-17H,1,5-6,11-13H2,2-3H3.
What are the key properties of 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine?
2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine has a molecular weight of 279.38 g/mol, XLogP of 2.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 78910495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).