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

C19H24N2O4 — CID 170585689

IUPACethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
SMILESCC.COc1ccc(CN(C)Cc2cc([N+](=O)[O-])ccc2C=O)cc1
InChIInChI=1S/C17H18N2O4.C2H6/c1-18(10-13-3-7-17(23-2)8-4-13)11-15-9-16(19(21)22)6-5-14(15)12-20;1-2/h3-9,12H,10-11H2,1-2H3;1-2H3
InChIKeyNNHDZQQKHVEVMI-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.07
Rot. Bonds7

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

ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde (PubChem CID 170585689) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde.

Molecular Properties

Compound Nameethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
PubChem CID170585689
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
SMILESCC.COc1ccc(CN(C)Cc2cc([N+](=O)[O-])ccc2C=O)cc1
InChIInChI=1S/C17H18N2O4.C2H6/c1-18(10-13-3-7-17(23-2)8-4-13)11-15-9-16(19(21)22)6-5-14(15)12-20;1-2/h3-9,12H,10-11H2,1-2H3;1-2H3
InChIKeyNNHDZQQKHVEVMI-UHFFFAOYSA-N
XLogP4.07
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzaldehyde;ethane
CID 170585701
1-(4-chlorophenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 26515521
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
CID 122401185
2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde
CID 142404742
2-[(4-methoxyphenyl)methyl-methylamino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 8778343
2-methoxy-4-nitrobenzaldehyde
CID 2759599
bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde?
The IUPAC name of ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde (CID 170585689) is ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde.
What is the SMILES notation for ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde?
The canonical SMILES for ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde is CC.COc1ccc(CN(C)Cc2cc([N+](=O)[O-])ccc2C=O)cc1.
What is the InChIKey of ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde?
The InChIKey is NNHDZQQKHVEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.C2H6/c1-18(10-13-3-7-17(23-2)8-4-13)11-15-9-16(19(21)22)6-5-14(15)12-20;1-2/h3-9,12H,10-11H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde?
ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde has a molecular weight of 344.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde is sourced from PubChem (CID 170585689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).