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

C16H25NO2 — CID 55051892

IUPAC2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
SMILESCCC(CC)(CN(C)CC1=CC(=CC=C1)OC)C=O
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
MW263.37 g/mol
LogP2.80
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 263.37 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 Weight263.37 g/mol
Exact Mass263.19
IUPAC Name2-ethyl-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]butanal
SMILESCCC(CC)(CN(C)CC1=CC(=CC=C1)OC)C=O
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
XLogP2.80
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity263

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.80
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

(5Z,8Z,11Z,14Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14-tetraenamide
CID 10002429
(5Z,8Z,11Z,14Z,17Z)-N-[(3-methoxyphenyl)methyl]icosa-5,8,11,14,17-pentaenamide
CID 162516978
3-Methoxy-N,N-dimethylbenzylamine
CID 547434
Ethyl 1-(3-phenoxybenzyl)-4-piperidinecarboxylate
CID 792361
1-[4-[(3-Methoxyphenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 704402
(E)-N-benzyl-3-(3-methoxyphenyl)-N-methylbut-2-en-1-amine;hydrochloride
CID 57399153
Ethyl 1-(3-methoxybenzyl)-4-piperidinecarboxylate
CID 764308
(3-Methoxyphenyl)-N,N,N-trimethylmethanaminium bromide
CID 51298
2-Pyrrolidinone, 1-((3-methoxyphenyl)methyl)-
CID 3045448
2-Pyrrolidinone, 1-((3-methoxyphenyl)phenyl)-5-(octyloxy)-, (+-)-
CID 3077968
N-benzyl-N-ethyl-4-phenoxybutanamide
CID 2163990
1,2-ditert-butyl-5-(3-methoxyphenyl)-2H-pyrrol-3-one
CID 45280858

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(CC)(CN(C)CC1=CC(=CC=C1)OC)C=O.
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 263.37 g/mol, XLogP of 2.80, 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).