N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline

C14H14ClN3O2 — CID 104667854

IUPACN-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccccc1N
InChIInChI=1S/C14H14ClN3O2/c1-9-6-14(18(19)20)11(15)7-13(9)17-8-10-4-2-3-5-12(10)16/h2-7,17H,8,16H2,1H3
InChIKeyBQNNOUPRSUCNRB-UHFFFAOYSA-N
MW291.74 g/mol
LogP3.75
Rot. Bonds4

About N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline

N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline (PubChem CID 104667854) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
PubChem CID104667854
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC NameN-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccccc1N
InChIInChI=1S/C14H14ClN3O2/c1-9-6-14(18(19)20)11(15)7-13(9)17-8-10-4-2-3-5-12(10)16/h2-7,17H,8,16H2,1H3
InChIKeyBQNNOUPRSUCNRB-UHFFFAOYSA-N
XLogP3.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 53.75
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-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
N-[(2-aminophenyl)methyl]-5-chloro-2-nitroaniline
CID 66386269
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555653
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
5-chloro-2-methyl-4-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 104667898
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
N-[(2-aminophenyl)methyl]-6-nitro-1,3-benzodioxol-5-amine
CID 66386271

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline?
The IUPAC name of N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline (CID 104667854) is N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1NCc1ccccc1N.
What is the InChIKey of N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline?
The InChIKey is BQNNOUPRSUCNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-9-6-14(18(19)20)11(15)7-13(9)17-8-10-4-2-3-5-12(10)16/h2-7,17H,8,16H2,1H3.
What are the key properties of N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline?
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline has a molecular weight of 291.74 g/mol, XLogP of 3.75, 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-methyl-4-nitroaniline is sourced from PubChem (CID 104667854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).