4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde

C18H18N2O4 — CID 9182519

IUPAC4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
SMILESC=CCOc1ccc(CN(C)c2ccc(C=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-3-10-24-16-7-4-14(5-8-16)12-19(2)17-9-6-15(13-21)11-18(17)20(22)23/h3-9,11,13H,1,10,12H2,2H3
InChIKeyOSQWKYYMOXKUKQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.61
Rot. Bonds8

About 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde

4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde (PubChem CID 9182519) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
PubChem CID9182519
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde
SMILESC=CCOc1ccc(CN(C)c2ccc(C=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O4/c1-3-10-24-16-7-4-14(5-8-16)12-19(2)17-9-6-15(13-21)11-18(17)20(22)23/h3-9,11,13H,1,10,12H2,2H3
InChIKeyOSQWKYYMOXKUKQ-UHFFFAOYSA-N
XLogP3.61
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
4-[furan-3-ylmethyl(methyl)amino]-3-nitrobenzaldehyde
CID 61422393
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
4-[methyl(2-pyridin-4-ylethyl)amino]-3-nitrobenzaldehyde
CID 60913384
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-N-(4-nitrophenyl)acetamide
CID 9168252
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-[(4-ethylphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113587
N-methyl-3-nitro-N-[(4-prop-2-enoxyphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 31180135
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde?
The IUPAC name of 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde (CID 9182519) is 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde is C=CCOc1ccc(CN(C)c2ccc(C=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde?
The InChIKey is OSQWKYYMOXKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-3-10-24-16-7-4-14(5-8-16)12-19(2)17-9-6-15(13-21)11-18(17)20(22)23/h3-9,11,13H,1,10,12H2,2H3.
What are the key properties of 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde?
4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde has a molecular weight of 326.35 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-3-nitrobenzaldehyde is sourced from PubChem (CID 9182519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).