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

C14H18ClN3O3 — CID 107718329

IUPAC4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCOc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-3-8-17-14(2,10-16)7-9-21-13-11(15)5-4-6-12(13)18(19)20/h4-6,17H,3,7-9H2,1-2H3
InChIKeyZEWQIUFWKQXMIL-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.30
Rot. Bonds8

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

4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile (PubChem CID 107718329) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
PubChem CID107718329
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
SMILESCCCNC(C)(C#N)CCOc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClN3O3/c1-3-8-17-14(2,10-16)7-9-21-13-11(15)5-4-6-12(13)18(19)20/h4-6,17H,3,7-9H2,1-2H3
InChIKeyZEWQIUFWKQXMIL-UHFFFAOYSA-N
XLogP3.30
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.30
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'}

Analyze 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloro-6-nitrophenoxy)-2-(ethylamino)-2-methylbutanamide
CID 107718607
5-(2-bromo-6-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 81496203
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(methylamino)butanamide
CID 107718608
3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 62098636
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
2-(2-azidoethoxy)-1-chloro-3-nitrobenzene
CID 107718111
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile (CID 107718329) is 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile is CCCNC(C)(C#N)CCOc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile?
The InChIKey is ZEWQIUFWKQXMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-3-8-17-14(2,10-16)7-9-21-13-11(15)5-4-6-12(13)18(19)20/h4-6,17H,3,7-9H2,1-2H3.
What are the key properties of 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile?
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile has a molecular weight of 311.77 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 107718329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).