N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide

C15H14ClN3O4 — CID 139950400

IUPACN-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
SMILESNc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C15H14ClN3O4/c16-14-5-4-11(19(21)22)9-13(14)15(20)18-6-7-23-12-3-1-2-10(17)8-12/h1-5,8-9H,6-7,17H2,(H,18,20)
InChIKeyUEEQGTPAQCUTFU-UHFFFAOYSA-N
MW335.75 g/mol
LogP2.64
Rot. Bonds6

About N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide

N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide (PubChem CID 139950400) has the molecular formula C15H14ClN3O4 and a molecular weight of 335.75 g/mol. Its IUPAC name is N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
PubChem CID139950400
Molecular FormulaC15H14ClN3O4
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC NameN-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
SMILESNc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C15H14ClN3O4/c16-14-5-4-11(19(21)22)9-13(14)15(20)18-6-7-23-12-3-1-2-10(17)8-12/h1-5,8-9H,6-7,17H2,(H,18,20)
InChIKeyUEEQGTPAQCUTFU-UHFFFAOYSA-N
XLogP2.64
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-chloro-N-[2-[3-(methanesulfonamido)phenoxy]ethyl]-5-nitrobenzamide
CID 139950417
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
N-[2-[4-(carbamoylamino)phenoxy]ethyl]-2-chloro-5-nitrobenzamide
CID 139950443
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398
N-[2-(4-benzamidophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950405
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide
CID 139950435
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
N-[4-(3-bromophenoxy)but-2-ynyl]-2-chloro-5-nitrobenzamide
CID 90576492
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
CID 103082387

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide (CID 139950400) is N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide is Nc1cccc(OCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
The InChIKey is UEEQGTPAQCUTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4/c16-14-5-4-11(19(21)22)9-13(14)15(20)18-6-7-23-12-3-1-2-10(17)8-12/h1-5,8-9H,6-7,17H2,(H,18,20).
What are the key properties of N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide?
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide has a molecular weight of 335.75 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 139950400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).