N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide

C13H18ClN3O4 — CID 119583214

IUPACN-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide
SMILESCC(CN)N(C)C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4/c1-9(8-15)16(2)13(18)5-6-21-12-4-3-10(14)7-11(12)17(19)20/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeySPCBBJPHIMTCRP-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.82
Rot. Bonds7

About N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide

N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide (PubChem CID 119583214) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide
PubChem CID119583214
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC NameN-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide
SMILESCC(CN)N(C)C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClN3O4/c1-9(8-15)16(2)13(18)5-6-21-12-4-3-10(14)7-11(12)17(19)20/h3-4,7,9H,5-6,8,15H2,1-2H3
InChIKeySPCBBJPHIMTCRP-UHFFFAOYSA-N
XLogP1.82
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-(4-chloro-2-nitrophenoxy)propanamide
CID 119995399
N-(1-aminopropan-2-yl)-2-(2,4-dichlorophenoxy)-N-methylacetamide;hydrochloride
CID 119581253
3-(4-chloro-2-nitrophenoxy)-N-methyl-N-piperidin-4-ylpropanamide
CID 119442830
N-(3-aminopropyl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119406880
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
N-(1-aminopropan-2-yl)-2-(3-methoxy-4-nitrophenoxy)-N-methylacetamide;hydrochloride
CID 119582603
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119574074
N-(1-aminopropan-2-yl)-4-(2,3-dichlorophenoxy)-N-methylbutanamide;hydrochloride
CID 119584124
N-(1-aminopropan-2-yl)-4-(2,4-difluorophenoxy)-N-methylbutanamide;hydrochloride
CID 119581560

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide?
The IUPAC name of N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide (CID 119583214) is N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide is CC(CN)N(C)C(=O)CCOc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide?
The InChIKey is SPCBBJPHIMTCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-9(8-15)16(2)13(18)5-6-21-12-4-3-10(14)7-11(12)17(19)20/h3-4,7,9H,5-6,8,15H2,1-2H3.
What are the key properties of N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide?
N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide has a molecular weight of 315.76 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-3-(4-chloro-2-nitrophenoxy)-N-methylpropanamide is sourced from PubChem (CID 119583214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).