4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane

C19H26N2O2 — CID 170585701

IUPAC4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane
SMILESCC.COc1ccc(CN(C)Cc2cc(N)ccc2C=O)cc1
InChIInChI=1S/C17H20N2O2.C2H6/c1-19(10-13-3-7-17(21-2)8-4-13)11-15-9-16(18)6-5-14(15)12-20;1-2/h3-9,12H,10-11,18H2,1-2H3;1-2H3
InChIKeyIOBSFEWJYILFMJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.75
Rot. Bonds6

About 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane

4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane (PubChem CID 170585701) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane.

Molecular Properties

Compound Name4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane
PubChem CID170585701
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane
SMILESCC.COc1ccc(CN(C)Cc2cc(N)ccc2C=O)cc1
InChIInChI=1S/C17H20N2O2.C2H6/c1-19(10-13-3-7-17(21-2)8-4-13)11-15-9-16(18)6-5-14(15)12-20;1-2/h3-9,12H,10-11,18H2,1-2H3;1-2H3
InChIKeyIOBSFEWJYILFMJ-UHFFFAOYSA-N
XLogP3.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane?
The IUPAC name of 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane (CID 170585701) is 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane.
What is the SMILES notation for 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane?
The canonical SMILES for 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane is CC.COc1ccc(CN(C)Cc2cc(N)ccc2C=O)cc1.
What is the InChIKey of 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane?
The InChIKey is IOBSFEWJYILFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C2H6/c1-19(10-13-3-7-17(21-2)8-4-13)11-15-9-16(18)6-5-14(15)12-20;1-2/h3-9,12H,10-11,18H2,1-2H3;1-2H3.
What are the key properties of 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane?
4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane has a molecular weight of 314.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane is sourced from PubChem (CID 170585701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).