N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline

C16H19N3O2 — CID 3065107

IUPACN,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline
SMILESCc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-4-7-14(8-5-12)17-11-13-6-9-15(18(2)3)16(10-13)19(20)21/h4-10,17H,11H2,1-3H3
InChIKeyKIYHARSOCMZTIJ-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.58
Rot. Bonds5

About N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline

N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline (PubChem CID 3065107) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline
PubChem CID3065107
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline
SMILESCc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-4-7-14(8-5-12)17-11-13-6-9-15(18(2)3)16(10-13)19(20)21/h4-10,17H,11H2,1-3H3
InChIKeyKIYHARSOCMZTIJ-UHFFFAOYSA-N
XLogP3.58
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline?
The IUPAC name of N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline (CID 3065107) is N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline.
What is the SMILES notation for N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline?
The canonical SMILES for N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline is Cc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline?
The InChIKey is KIYHARSOCMZTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-4-7-14(8-5-12)17-11-13-6-9-15(18(2)3)16(10-13)19(20)21/h4-10,17H,11H2,1-3H3.
What are the key properties of N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline?
N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline has a molecular weight of 285.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(4-methylanilino)methyl]-2-nitroaniline is sourced from PubChem (CID 3065107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).