4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide

C13H18ClN3O4 — CID 63034270

IUPAC4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
SMILESCCCNC(CCOc1cc(Cl)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C13H18ClN3O4/c1-2-6-16-10(13(15)18)5-7-21-12-8-9(14)3-4-11(12)17(19)20/h3-4,8,10,16H,2,5-7H2,1H3,(H2,15,18)
InChIKeyDMCUAEANQCMTRJ-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.87
Rot. Bonds9

About 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide

4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide (PubChem CID 63034270) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
PubChem CID63034270
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide
SMILESCCCNC(CCOc1cc(Cl)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C13H18ClN3O4/c1-2-6-16-10(13(15)18)5-7-21-12-8-9(14)3-4-11(12)17(19)20/h3-4,8,10,16H,2,5-7H2,1H3,(H2,15,18)
InChIKeyDMCUAEANQCMTRJ-UHFFFAOYSA-N
XLogP1.87
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.87
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

4-(2-methyl-3-nitrophenoxy)-2-(propylamino)butanamide
CID 63041100
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
2-(ethylamino)-4-(4-methoxy-2-nitrophenoxy)butanamide
CID 63039034
N-[2-(5-chloro-2-nitrophenoxy)ethyl]-2-methylpropan-2-amine
CID 55057809
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
4-[2-(hydroxymethyl)phenoxy]-2-(propylamino)butanamide
CID 63652935
4-(4-ethoxyphenoxy)-2-(propylamino)butanamide
CID 63039148
methyl 2-amino-4-(5-chloro-2-nitrophenoxy)-2-methylbutanoate
CID 62305539
2-(ethylamino)-4-(2-methoxy-5-nitrophenoxy)butanamide
CID 63040159
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide?
The IUPAC name of 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide (CID 63034270) is 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide.
What is the SMILES notation for 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide?
The canonical SMILES for 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide is CCCNC(CCOc1cc(Cl)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide?
The InChIKey is DMCUAEANQCMTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-2-6-16-10(13(15)18)5-7-21-12-8-9(14)3-4-11(12)17(19)20/h3-4,8,10,16H,2,5-7H2,1H3,(H2,15,18).
What are the key properties of 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide?
4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide has a molecular weight of 315.76 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-nitrophenoxy)-2-(propylamino)butanamide is sourced from PubChem (CID 63034270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).