N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride

C16H25Cl2N3O4 — CID 119600299

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)C(C)Oc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H24ClN3O4.ClH/c1-10(2)8-16(4,9-18)19-15(21)11(3)24-14-6-5-12(17)7-13(14)20(22)23;/h5-7,10-11H,8-9,18H2,1-4H3,(H,19,21);1H
InChIKeyREUQBGFKZAVZMN-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.32
Rot. Bonds8

About N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride

N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride (PubChem CID 119600299) has the molecular formula C16H25Cl2N3O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
PubChem CID119600299
Molecular FormulaC16H25Cl2N3O4
Molecular Weight394.30 g/mol
Exact Mass393.12
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)C(C)Oc1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C16H24ClN3O4.ClH/c1-10(2)8-16(4,9-18)19-15(21)11(3)24-14-6-5-12(17)7-13(14)20(22)23;/h5-7,10-11H,8-9,18H2,1-4H3,(H,19,21);1H
InChIKeyREUQBGFKZAVZMN-UHFFFAOYSA-N
XLogP3.32
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.32
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'}

Analyze N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride 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

(2R)-2-(4-chloro-2-nitrophenoxy)-N-ethylpropanamide
CID 8601126
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
(2R)-2-[2-(4-chloro-2-nitrophenoxy)propanoylamino]propanoic acid
CID 119369892
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-methylphenoxy)propanamide
CID 119598988
2-(4-chloro-2-nitrophenoxy)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119440840
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
(2S)-2-(4-chloro-2-nitrophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7990907
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
1-O-ethyl 3-O-methyl 2-(4-chloro-2-nitrophenoxy)propanedioate
CID 70046550
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2,4-dichlorophenoxy)propanamide
CID 119606020
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride
CID 119574074

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride (CID 119600299) is N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride is CC(C)CC(C)(CN)NC(=O)C(C)Oc1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
The InChIKey is REUQBGFKZAVZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O4.ClH/c1-10(2)8-16(4,9-18)19-15(21)11(3)24-14-6-5-12(17)7-13(14)20(22)23;/h5-7,10-11H,8-9,18H2,1-4H3,(H,19,21);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride has a molecular weight of 394.30 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-2-(4-chloro-2-nitrophenoxy)propanamide;hydrochloride is sourced from PubChem (CID 119600299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).