N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline

C15H17N3O3 — CID 63237763

IUPACN-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCCOc2ccc(N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-11-2-5-13(10-15(11)18(19)20)17-8-9-21-14-6-3-12(16)4-7-14/h2-7,10,17H,8-9,16H2,1H3
InChIKeyPUQXHJAXCVVBBR-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.98
Rot. Bonds6

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

N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline (PubChem CID 63237763) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
PubChem CID63237763
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
SMILESCc1ccc(NCCOc2ccc(N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O3/c1-11-2-5-13(10-15(11)18(19)20)17-8-9-21-14-6-3-12(16)4-7-14/h2-7,10,17H,8-9,16H2,1H3
InChIKeyPUQXHJAXCVVBBR-UHFFFAOYSA-N
XLogP2.98
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
4-methyl-3-nitro-N-pent-3-ynylaniline
CID 116644459
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
N-[2-(4-aminophenoxy)ethyl]-5-nitropyrimidin-2-amine
CID 63238244
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
CID 2072091
N-methyl-3-(4-methyl-3-nitroanilino)propanamide
CID 55131710

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline (CID 63237763) is N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline is Cc1ccc(NCCOc2ccc(N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline?
The InChIKey is PUQXHJAXCVVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-11-2-5-13(10-15(11)18(19)20)17-8-9-21-14-6-3-12(16)4-7-14/h2-7,10,17H,8-9,16H2,1H3.
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline?
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline has a molecular weight of 287.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline is sourced from PubChem (CID 63237763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).