N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride

C12H18ClN3O4 — CID 119997019

IUPACN-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
SMILESCOc1cc(C(=O)NCC(C)CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-8(6-13)7-14-12(16)9-3-4-10(15(17)18)11(5-9)19-2;/h3-5,8H,6-7,13H2,1-2H3,(H,14,16);1H
InChIKeyUUHDEBBQAZSQTA-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.35
Rot. Bonds6

About N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride

N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride (PubChem CID 119997019) has the molecular formula C12H18ClN3O4 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
PubChem CID119997019
Molecular FormulaC12H18ClN3O4
Molecular Weight303.75 g/mol
Exact Mass303.10
IUPAC NameN-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
SMILESCOc1cc(C(=O)NCC(C)CN)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O4.ClH/c1-8(6-13)7-14-12(16)9-3-4-10(15(17)18)11(5-9)19-2;/h3-5,8H,6-7,13H2,1-2H3,(H,14,16);1H
InChIKeyUUHDEBBQAZSQTA-UHFFFAOYSA-N
XLogP1.35
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.35
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'}

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Related Compounds

N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-(2-chloro-2-cyclopropylethyl)-3-methoxy-4-nitrobenzamide
CID 104784801
N-(4-hydroxy-2-methylbutyl)-4-methoxy-3-nitrobenzamide
CID 66107117
N-(3-amino-2-methylpropyl)-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 119998177
N-(4-chloro-2-ethylbutyl)-3-methoxy-4-nitrobenzamide
CID 104784809
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride (CID 119997019) is N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride is COc1cc(C(=O)NCC(C)CN)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride?
The InChIKey is UUHDEBBQAZSQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4.ClH/c1-8(6-13)7-14-12(16)9-3-4-10(15(17)18)11(5-9)19-2;/h3-5,8H,6-7,13H2,1-2H3,(H,14,16);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride?
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride has a molecular weight of 303.75 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119997019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).