4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline

C19H25N3O2 — CID 91674483

IUPAC4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
SMILESCCN(CC)c1ccc(CNc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O2/c1-5-21(6-2)18-8-7-16(12-19(18)22(23)24)13-20-17-10-14(3)9-15(4)11-17/h7-12,20H,5-6,13H2,1-4H3
InChIKeyXJJXWPPIVZSSHJ-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.67
Rot. Bonds7

About 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline

4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline (PubChem CID 91674483) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline.

Molecular Properties

Compound Name4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
PubChem CID91674483
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
SMILESCCN(CC)c1ccc(CNc2cc(C)cc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O2/c1-5-21(6-2)18-8-7-16(12-19(18)22(23)24)13-20-17-10-14(3)9-15(4)11-17/h7-12,20H,5-6,13H2,1-4H3
InChIKeyXJJXWPPIVZSSHJ-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

N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline
CID 91674484
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
CID 91674479
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
N-[(4-bromo-3-nitrophenyl)methyl]-5-methylpyridin-3-amine
CID 103824089
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
N-[(4-bromo-3-nitrophenyl)methyl]-4-propylaniline
CID 43769059
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-4-nitroaniline
CID 78982385
3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-bromo-N-[(4-methylphenyl)methyl]-4-nitroaniline
CID 82864429

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline?
The IUPAC name of 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline (CID 91674483) is 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline.
What is the SMILES notation for 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline?
The canonical SMILES for 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline is CCN(CC)c1ccc(CNc2cc(C)cc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline?
The InChIKey is XJJXWPPIVZSSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-5-21(6-2)18-8-7-16(12-19(18)22(23)24)13-20-17-10-14(3)9-15(4)11-17/h7-12,20H,5-6,13H2,1-4H3.
What are the key properties of 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline?
4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline 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 4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline is sourced from PubChem (CID 91674483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).