N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline

C14H14ClN3O3 — CID 63237720

IUPACN-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
SMILESNc1ccc(OCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14ClN3O3/c15-10-1-6-13(14(9-10)18(19)20)17-7-8-21-12-4-2-11(16)3-5-12/h1-6,9,17H,7-8,16H2
InChIKeyGOTWFWGQRMZFEJ-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.32
Rot. Bonds6

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

N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline (PubChem CID 63237720) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
PubChem CID63237720
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
SMILESNc1ccc(OCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14ClN3O3/c15-10-1-6-13(14(9-10)18(19)20)17-7-8-21-12-4-2-11(16)3-5-12/h1-6,9,17H,7-8,16H2
InChIKeyGOTWFWGQRMZFEJ-UHFFFAOYSA-N
XLogP3.32
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.32
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

N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
N-[2-(4-aminophenoxy)ethyl]-4-methyl-3-nitroaniline
CID 63237763
2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 55377873
1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
1-[4-[2-(4-methoxyphenoxy)ethylamino]-3-nitrophenyl]ethanone
CID 26437143
5-bromo-4-fluoro-2-nitro-N-(2-phenoxyethyl)aniline
CID 116737071

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline (CID 63237720) is N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline is Nc1ccc(OCCNc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline?
The InChIKey is GOTWFWGQRMZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-10-1-6-13(14(9-10)18(19)20)17-7-8-21-12-4-2-11(16)3-5-12/h1-6,9,17H,7-8,16H2.
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline?
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline has a molecular weight of 307.74 g/mol, XLogP of 3.32, 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-chloro-2-nitroaniline is sourced from PubChem (CID 63237720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).