2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal

C16H25NO2 — CID 55051892

IUPAC2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
SMILESCCC(C=O)(CC)CN(C)Cc1cccc(OC)c1
InChIInChI=1S/C16H25NO2/c1-5-16(6-2,13-18)12-17(3)11-14-8-7-9-15(10-14)19-4/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyQPXSFCLMTGTBJA-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.13
Rot. Bonds8

About 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal

2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal (PubChem CID 55051892) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal.

Molecular Properties

Compound Name2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
PubChem CID55051892
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
SMILESCCC(C=O)(CC)CN(C)Cc1cccc(OC)c1
InChIInChI=1S/C16H25NO2/c1-5-16(6-2,13-18)12-17(3)11-14-8-7-9-15(10-14)19-4/h7-10,13H,5-6,11-12H2,1-4H3
InChIKeyQPXSFCLMTGTBJA-UHFFFAOYSA-N
XLogP3.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,2-diethyl-N'-[(3-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55055981
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylbutan-1-ol
CID 55055189
2-ethyl-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]butanal
CID 62276200
methyl 3-[(3-methoxyphenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79620273
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
1-N-[(3-methoxyphenyl)methyl]-1-N,4,4-trimethylpentane-1,3-diamine
CID 55098188
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
N-cyclopropyl-2-ethyl-N'-[(3-methoxyphenyl)methyl]-N',2-dimethylpropane-1,3-diamine
CID 62271920
(3-methoxyphenyl)methyl-methylsulfamic acid
CID 112705076
N'-[(3-methoxyphenyl)methyl]-N'-methylbut-2-ene-1,4-diamine
CID 77110782
6-[(3-methoxyphenyl)methyl-methylamino]hexan-1-ol
CID 103737738

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal?
The IUPAC name of 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal (CID 55051892) is 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal.
What is the SMILES notation for 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal?
The canonical SMILES for 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal is CCC(C=O)(CC)CN(C)Cc1cccc(OC)c1.
What is the InChIKey of 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal?
The InChIKey is QPXSFCLMTGTBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-16(6-2,13-18)12-17(3)11-14-8-7-9-15(10-14)19-4/h7-10,13H,5-6,11-12H2,1-4H3.
What are the key properties of 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal?
2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal has a molecular weight of 263.38 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal is sourced from PubChem (CID 55051892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).