N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline

C17H21N3O2 — CID 91674479

IUPACN-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-6-13(2)15(9-12)18-11-14-7-8-16(19(3)4)17(10-14)20(21)22/h5-10,18H,11H2,1-4H3
InChIKeyWVQFSRIRJHUUIG-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.89
Rot. Bonds5

About N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline

N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline (PubChem CID 91674479) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
PubChem CID91674479
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline
SMILESCc1ccc(C)c(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H21N3O2/c1-12-5-6-13(2)15(9-12)18-11-14-7-8-16(19(3)4)17(10-14)20(21)22/h5-10,18H,11H2,1-4H3
InChIKeyWVQFSRIRJHUUIG-UHFFFAOYSA-N
XLogP3.89
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.89
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-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
4-[(4-ethylanilino)methyl]-N,N-dimethyl-2-nitroaniline
CID 91674488
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
2,5-dimethyl-N-[[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]methyl]aniline
CID 100803010
N-[[4-(diethylamino)-3-nitrophenyl]methyl]-2,3-dimethylaniline
CID 91674484
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
CID 89060793
CID 89060793
4-[(3,5-dimethylanilino)methyl]-N,N-diethyl-2-nitroaniline
CID 91674483
4-[[2-(4-methoxyphenyl)ethylamino]methyl]-N,N-dimethyl-2-nitroaniline
CID 4789406
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline?
The IUPAC name of N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline (CID 91674479) is N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline is Cc1ccc(C)c(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline?
The InChIKey is WVQFSRIRJHUUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-5-6-13(2)15(9-12)18-11-14-7-8-16(19(3)4)17(10-14)20(21)22/h5-10,18H,11H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline?
N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline has a molecular weight of 299.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)-3-nitrophenyl]methyl]-2,5-dimethylaniline is sourced from PubChem (CID 91674479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).