N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline

C19H25N3O2 — CID 91674484

IUPACN-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline
SMILESCCN(CC)c1ccc(CNc2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O2/c1-5-21(6-2)18-11-10-16(12-19(18)22(23)24)13-20-17-9-7-8-14(3)15(17)4/h7-12,20H,5-6,13H2,1-4H3
InChIKeyATKXEBSRYRBTEX-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.67
Rot. Bonds7

About N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline

N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline (PubChem CID 91674484) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline.

Molecular Properties

Compound NameN-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline
PubChem CID91674484
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC NameN-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline
SMILESCCN(CC)c1ccc(CNc2cccc(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O2/c1-5-21(6-2)18-11-10-16(12-19(18)22(23)24)13-20-17-9-7-8-14(3)15(17)4/h7-12,20H,5-6,13H2,1-4H3
InChIKeyATKXEBSRYRBTEX-UHFFFAOYSA-N
XLogP4.67
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
CID 91674483
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
N-[(3-fluoro-5-nitrophenyl)methyl]-2,3-dimethylaniline
CID 115980289
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
CID 43804373
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
2,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]aniline
CID 43519963
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
N-[(4-methyl-3-nitrophenyl)methyl]-2,1,3-benzoselenadiazol-4-amine
CID 43784852
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
N-[(4-fluorophenyl)methyl]-2,3-dimethylaniline
CID 40632168

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline?
The IUPAC name of N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline (CID 91674484) is N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline.
What is the SMILES notation for N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline?
The canonical SMILES for N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline is CCN(CC)c1ccc(CNc2cccc(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline?
The InChIKey is ATKXEBSRYRBTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-5-21(6-2)18-11-10-16(12-19(18)22(23)24)13-20-17-9-7-8-14(3)15(17)4/h7-12,20H,5-6,13H2,1-4H3.
What are the key properties of N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline?
N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline has a molecular weight of 327.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline is sourced from PubChem (CID 91674484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).