N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline

C13H12ClN3O2 — CID 66386269

IUPACN-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
SMILESNc1ccccc1CNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2/c14-10-5-6-13(17(18)19)12(7-10)16-8-9-3-1-2-4-11(9)15/h1-7,16H,8,15H2
InChIKeyPLGMXKZIKOFNDK-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.44
Rot. Bonds4

About N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline

N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline (PubChem CID 66386269) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
PubChem CID66386269
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
SMILESNc1ccccc1CNc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN3O2/c14-10-5-6-13(17(18)19)12(7-10)16-8-9-3-1-2-4-11(9)15/h1-7,16H,8,15H2
InChIKeyPLGMXKZIKOFNDK-UHFFFAOYSA-N
XLogP3.44
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
5-chloro-N-[(2,3-dimethylphenyl)methyl]-2-nitroaniline
CID 63429420
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
5-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-nitroaniline
CID 63429548
5-chloro-2-nitro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 63311794
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-[(2-aminophenyl)methyl]-2-bromo-4-chloroaniline
CID 81262192
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline?
The IUPAC name of N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline (CID 66386269) is N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline?
The canonical SMILES for N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline is Nc1ccccc1CNc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline?
The InChIKey is PLGMXKZIKOFNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-5-6-13(17(18)19)12(7-10)16-8-9-3-1-2-4-11(9)15/h1-7,16H,8,15H2.
What are the key properties of N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline?
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline has a molecular weight of 277.71 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline is sourced from PubChem (CID 66386269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).