N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide

C13H18ClN3O4 — CID 119995399

IUPACN-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide
SMILESCC(CN)CNC(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4/c1-9(7-15)8-16-13(18)4-5-21-12-3-2-10(14)6-11(12)17(19)20/h2-3,6,9H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyGWLHCAJFXAOFGE-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.73
Rot. Bonds8

About N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide

N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide (PubChem CID 119995399) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide
PubChem CID119995399
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC NameN-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide
SMILESCC(CN)CNC(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4/c1-9(7-15)8-16-13(18)4-5-21-12-3-2-10(14)6-11(12)17(19)20/h2-3,6,9H,4-5,7-8,15H2,1H3,(H,16,18)
InChIKeyGWLHCAJFXAOFGE-UHFFFAOYSA-N
XLogP1.73
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-amino-2-methylpropyl)-3-(2-bromo-4-chlorophenoxy)propanamide
CID 119996642
N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119406880
N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide
CID 119583214
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119574074
3-(4-chloro-2-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120943628
3-(2,4-dichlorophenoxy)-N-(4-hydroxy-2-methylpentyl)propanamide
CID 111447156
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide
CID 119526461
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide?
The IUPAC name of N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide (CID 119995399) is N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide?
The canonical SMILES for N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide is CC(CN)CNC(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide?
The InChIKey is GWLHCAJFXAOFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-9(7-15)8-16-13(18)4-5-21-12-3-2-10(14)6-11(12)17(19)20/h2-3,6,9H,4-5,7-8,15H2,1H3,(H,16,18).
What are the key properties of N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide?
N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide has a molecular weight of 315.76 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-3-(4-chloro-2-nitrophenoxy)propanamide is sourced from PubChem (CID 119995399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).