4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile

C14H18BrN3O3 — CID 79844716

IUPAC4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN3O3/c1-3-5-17-12(9-16)4-6-21-14-10(2)7-11(15)8-13(14)18(19)20/h7-8,12,17H,3-6H2,1-2H3
InChIKeyPFSNDSZNBAEIHS-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.33
Rot. Bonds8

About 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile

4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile (PubChem CID 79844716) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
PubChem CID79844716
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1c(C)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18BrN3O3/c1-3-5-17-12(9-16)4-6-21-14-10(2)7-11(15)8-13(14)18(19)20/h7-8,12,17H,3-6H2,1-2H3
InChIKeyPFSNDSZNBAEIHS-UHFFFAOYSA-N
XLogP3.33
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.33
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

4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 103589356
4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
4-(2-methoxy-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63030008
5-bromo-2-(2,2-diethoxyethoxy)-1-methyl-3-nitrobenzene
CID 79842583
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonamide
CID 79843683
5-(4-bromo-2-methyl-6-nitrophenoxy)pentan-2-one
CID 79844964
4-(2,3,4,5,6-pentafluorophenoxy)-2-(propylamino)butanenitrile
CID 63029616
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
1-(4-bromo-2-methyl-6-nitrophenoxy)propan-2-amine
CID 102689396
3-(4-bromo-2-methyl-6-nitrophenoxy)propane-1-sulfonyl chloride
CID 79842594
3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
CID 55036073

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile (CID 79844716) is 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1c(C)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile?
The InChIKey is PFSNDSZNBAEIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-3-5-17-12(9-16)4-6-21-14-10(2)7-11(15)8-13(14)18(19)20/h7-8,12,17H,3-6H2,1-2H3.
What are the key properties of 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile?
4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile has a molecular weight of 356.22 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methyl-6-nitrophenoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 79844716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).