2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde

C13H19N3O3 — CID 174458787

IUPAC2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde
SMILESCC(C)N(c1ccc([N+](=O)[O-])cc1)C(C=O)N(C)C
InChIInChI=1S/C13H19N3O3/c1-10(2)15(13(9-17)14(3)4)11-5-7-12(8-6-11)16(18)19/h5-10,13H,1-4H3
InChIKeyCBMUNJGKHGRKFK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.90
Rot. Bonds6

About 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde

2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde (PubChem CID 174458787) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde.

Molecular Properties

Compound Name2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde
PubChem CID174458787
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde
SMILESCC(C)N(c1ccc([N+](=O)[O-])cc1)C(C=O)N(C)C
InChIInChI=1S/C13H19N3O3/c1-10(2)15(13(9-17)14(3)4)11-5-7-12(8-6-11)16(18)19/h5-10,13H,1-4H3
InChIKeyCBMUNJGKHGRKFK-UHFFFAOYSA-N
XLogP1.90
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde 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

N-[4-(4-nitrophenyl)phenyl]-N-propan-2-ylnitramide
CID 135083407
2-amino-2-(N-amino-4-nitroanilino)acetaldehyde
CID 88776023
2-(dimethylamino)-N-(4-nitrophenyl)-N-propan-2-ylacetamide
CID 23507202
N-methyl-4-nitro-N-phenylaniline
CID 11287619
N-amino-N-(4-nitrophenyl)formamide
CID 88681644
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
iodo-(N-methyl-4-nitroanilino)azanide
CID 163783585
N-[(E)-2-(4-nitrophenyl)ethenyl]-N-propan-2-ylpropan-2-amine
CID 146169982
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
N-methyl-4-nitro-N-prop-2-enylaniline
CID 19702684
(2S)-2-amino-N,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 61148819
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde?
The IUPAC name of 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde (CID 174458787) is 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde.
What is the SMILES notation for 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde?
The canonical SMILES for 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde is CC(C)N(c1ccc([N+](=O)[O-])cc1)C(C=O)N(C)C.
What is the InChIKey of 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde?
The InChIKey is CBMUNJGKHGRKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-10(2)15(13(9-17)14(3)4)11-5-7-12(8-6-11)16(18)19/h5-10,13H,1-4H3.
What are the key properties of 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde?
2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde has a molecular weight of 265.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-2-(4-nitro-N-propan-2-ylanilino)acetaldehyde is sourced from PubChem (CID 174458787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).