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

C14H12Cl2N2O2 — CID 60789804

IUPACN-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9-4-13(18(19)20)2-3-14(9)17-8-10-5-11(15)7-12(16)6-10/h2-7,17H,8H2,1H3
InChIKeyKQBIGWRMEADZNV-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.82
Rot. Bonds4

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

N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 60789804) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID60789804
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c1-9-4-13(18(19)20)2-3-14(9)17-8-10-5-11(15)7-12(16)6-10/h2-7,17H,8H2,1H3
InChIKeyKQBIGWRMEADZNV-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[(3-chloro-5-fluorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 114452472
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline (CID 60789804) is N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is KQBIGWRMEADZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c1-9-4-13(18(19)20)2-3-14(9)17-8-10-5-11(15)7-12(16)6-10/h2-7,17H,8H2,1H3.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline?
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 311.17 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 60789804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).