4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile

C14H18BrN3O3 — CID 103589349

IUPAC4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18BrN3O3/c1-10(2)17-14(3,9-16)4-5-21-13-7-11(15)6-12(8-13)18(19)20/h6-8,10,17H,4-5H2,1-3H3
InChIKeyHSIICLOOGXEJGZ-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.41
Rot. Bonds7

About 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile

4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 103589349) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID103589349
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18BrN3O3/c1-10(2)17-14(3,9-16)4-5-21-13-7-11(15)6-12(8-13)18(19)20/h6-8,10,17H,4-5H2,1-3H3
InChIKeyHSIICLOOGXEJGZ-UHFFFAOYSA-N
XLogP3.41
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.41
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)-2,2-dimethylbutanenitrile
CID 103588643
3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62099858
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(methylamino)butanoic acid
CID 103589419
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
4-(3-bromo-5-nitrophenoxy)-2-(propylamino)butanenitrile
CID 103589356
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
1-bromo-3-(3-bromopropoxy)-5-nitrobenzene
CID 103588530
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445
2-amino-6-(3-bromo-5-nitrophenoxy)-2-methylhexanamide
CID 103589421
3-(3-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanenitrile
CID 103589353

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 103589349) is 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCOc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is HSIICLOOGXEJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-10(2)17-14(3,9-16)4-5-21-13-7-11(15)6-12(8-13)18(19)20/h6-8,10,17H,4-5H2,1-3H3.
What are the key properties of 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 356.22 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 103589349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).