3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride

C11H15Cl2N3O3 — CID 119821355

IUPAC3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1cc([N+](=O)[O-])ccc1Cl.Cl
InChIInChI=1S/C11H14ClN3O3.ClH/c1-7(13)4-11(16)14-6-8-5-9(15(17)18)2-3-10(8)12;/h2-3,5,7H,4,6,13H2,1H3,(H,14,16);1H
InChIKeyCUYJBPOAQNBVLO-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.02
Rot. Bonds5

About 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride

3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride (PubChem CID 119821355) has the molecular formula C11H15Cl2N3O3 and a molecular weight of 308.17 g/mol. Its IUPAC name is 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride
PubChem CID119821355
Molecular FormulaC11H15Cl2N3O3
Molecular Weight308.17 g/mol
Exact Mass307.05
IUPAC Name3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride
SMILESCC(N)CC(=O)NCc1cc([N+](=O)[O-])ccc1Cl.Cl
InChIInChI=1S/C11H14ClN3O3.ClH/c1-7(13)4-11(16)14-6-8-5-9(15(17)18)2-3-10(8)12;/h2-3,5,7H,4,6,13H2,1H3,(H,14,16);1H
InChIKeyCUYJBPOAQNBVLO-UHFFFAOYSA-N
XLogP2.02
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
CID 43499430
3-amino-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 115154234
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-(2-amino-2-ethylbutyl)-2-(2-chloro-4-nitrophenyl)acetamide;hydrochloride
CID 119641734
3-amino-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670764
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
methyl (2R)-2-amino-2-(2-chloro-5-nitrophenyl)acetate;hydrochloride
CID 171226356
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-chloro-4-nitrophenyl)acetamide
CID 119526281
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
5-[(2-chloro-5-nitrophenyl)methylamino]pentanamide
CID 106233326

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride?
The IUPAC name of 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride (CID 119821355) is 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride is CC(N)CC(=O)NCc1cc([N+](=O)[O-])ccc1Cl.Cl.
What is the InChIKey of 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride?
The InChIKey is CUYJBPOAQNBVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3.ClH/c1-7(13)4-11(16)14-6-8-5-9(15(17)18)2-3-10(8)12;/h2-3,5,7H,4,6,13H2,1H3,(H,14,16);1H.
What are the key properties of 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride?
3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride has a molecular weight of 308.17 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-chloro-5-nitrophenyl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 119821355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).