2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde

C12H16N2O3 — CID 43273066

IUPAC2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
SMILESCCC(C)N(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H16N2O3/c1-4-9(2)13(3)12-6-5-11(14(16)17)7-10(12)8-15/h5-9H,4H2,1-3H3
InChIKeyGLSCFWDGKXHXJY-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.64
Rot. Bonds5

About 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde

2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde (PubChem CID 43273066) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
PubChem CID43273066
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde
SMILESCCC(C)N(C)c1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H16N2O3/c1-4-9(2)13(3)12-6-5-11(14(16)17)7-10(12)8-15/h5-9H,4H2,1-3H3
InChIKeyGLSCFWDGKXHXJY-UHFFFAOYSA-N
XLogP2.64
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[methyl(1-methylsulfanylbutan-2-yl)amino]-5-nitrobenzaldehyde
CID 112661315
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
2-(N-ethyl-2-formyl-4-nitroanilino)-N,N-dimethylacetamide
CID 61449006
2-(N-ethyl-2-formyl-4-nitroanilino)propanamide
CID 123290841
2-[cyclobutylmethyl(methyl)amino]-5-nitrobenzaldehyde
CID 62860800
2-(N-ethyl-2-formyl-4-nitroanilino)-N-methylacetamide
CID 61448850
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
(E)-3-[2-[methyl(2-methylbutyl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 43296135
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
CID 61426633
(E)-3-[2-[methyl(propan-2-yl)amino]-5-nitrophenyl]prop-2-enoic acid
CID 29018854
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-5-nitrobenzaldehyde
CID 79309983
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde?
The IUPAC name of 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde (CID 43273066) is 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde is CCC(C)N(C)c1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde?
The InChIKey is GLSCFWDGKXHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-9(2)13(3)12-6-5-11(14(16)17)7-10(12)8-15/h5-9H,4H2,1-3H3.
What are the key properties of 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde?
2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde has a molecular weight of 236.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(methyl)amino]-5-nitrobenzaldehyde is sourced from PubChem (CID 43273066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).