N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline

C15H17N3O2 — CID 116650528

IUPACN-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NC(C)c2ccc(N)cc2)c1
InChIInChI=1S/C15H17N3O2/c1-10-3-8-15(18(19)20)14(9-10)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,16H2,1-2H3
InChIKeyXYAPJNSAPWTZNK-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.66
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline

N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline (PubChem CID 116650528) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
PubChem CID116650528
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC NameN-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline
SMILESCc1ccc([N+](=O)[O-])c(NC(C)c2ccc(N)cc2)c1
InChIInChI=1S/C15H17N3O2/c1-10-3-8-15(18(19)20)14(9-10)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,16H2,1-2H3
InChIKeyXYAPJNSAPWTZNK-UHFFFAOYSA-N
XLogP3.66
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.66
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

N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
2-[1-(4-aminophenyl)ethylamino]-4-methylbenzonitrile
CID 62307844
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline (CID 116650528) is N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline is Cc1ccc([N+](=O)[O-])c(NC(C)c2ccc(N)cc2)c1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline?
The InChIKey is XYAPJNSAPWTZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-3-8-15(18(19)20)14(9-10)17-11(2)12-4-6-13(16)7-5-12/h3-9,11,17H,16H2,1-2H3.
What are the key properties of N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline?
N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline has a molecular weight of 271.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-5-methyl-2-nitroaniline is sourced from PubChem (CID 116650528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).