N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline

C14H13ClN2O2 — CID 43425365

IUPACN-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O2/c1-10-7-13(17(18)19)5-6-14(10)16-9-11-3-2-4-12(15)8-11/h2-8,16H,9H2,1H3
InChIKeyMPKDXLFMRSXRGH-UHFFFAOYSA-N
MW276.72 g/mol
LogP4.17
Rot. Bonds4

About N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline

N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 43425365) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID43425365
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC NameN-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1cccc(Cl)c1
InChIInChI=1S/C14H13ClN2O2/c1-10-7-13(17(18)19)5-6-14(10)16-9-11-3-2-4-12(15)8-11/h2-8,16H,9H2,1H3
InChIKeyMPKDXLFMRSXRGH-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 54.17
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-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
3-(3-chlorophenyl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 19237296
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline (CID 43425365) is N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is MPKDXLFMRSXRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-10-7-13(17(18)19)5-6-14(10)16-9-11-3-2-4-12(15)8-11/h2-8,16H,9H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline?
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 276.72 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 43425365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).