4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde

C14H18N2O4 — CID 63712229

IUPAC4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
SMILESCN(CC1CCCOC1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-15(8-12-3-2-6-20-10-12)13-5-4-11(9-17)7-14(13)16(18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3
InChIKeyIKZITKKMAXSCGN-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.27
Rot. Bonds5

About 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde

4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde (PubChem CID 63712229) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
PubChem CID63712229
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde
SMILESCN(CC1CCCOC1)c1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-15(8-12-3-2-6-20-10-12)13-5-4-11(9-17)7-14(13)16(18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3
InChIKeyIKZITKKMAXSCGN-UHFFFAOYSA-N
XLogP2.27
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.27
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-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
4-[methyl-(1-methylpiperidin-3-yl)amino]-3-nitrobenzaldehyde
CID 62545366
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
5-chloro-2-[methyl(oxan-3-ylmethyl)amino]benzonitrile
CID 55226842
4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
CID 61422393
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
1-[3-chloro-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanone
CID 55226624
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
2-[[methyl(oxan-3-ylmethyl)amino]methyl]-6-nitroaniline
CID 107351335

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde (CID 63712229) is 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde is CN(CC1CCCOC1)c1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde?
The InChIKey is IKZITKKMAXSCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-15(8-12-3-2-6-20-10-12)13-5-4-11(9-17)7-14(13)16(18)19/h4-5,7,9,12H,2-3,6,8,10H2,1H3.
What are the key properties of 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde?
4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde has a molecular weight of 278.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(oxan-3-ylmethyl)amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 63712229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).