N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride

C10H13Cl2N3O3 — CID 119405869

IUPACN-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
SMILESCl.NCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClN3O3.ClH/c11-9-6-7(14(16)17)2-3-8(9)10(15)13-5-1-4-12;/h2-3,6H,1,4-5,12H2,(H,13,15);1H
InChIKeyVJJXENLTRIRIRX-UHFFFAOYSA-N
MW294.14 g/mol
LogP1.75
Rot. Bonds5

About N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride

N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride (PubChem CID 119405869) has the molecular formula C10H13Cl2N3O3 and a molecular weight of 294.14 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
PubChem CID119405869
Molecular FormulaC10H13Cl2N3O3
Molecular Weight294.14 g/mol
Exact Mass293.03
IUPAC NameN-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
SMILESCl.NCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClN3O3.ClH/c11-9-6-7(14(16)17)2-3-8(9)10(15)13-5-1-4-12;/h2-3,6H,1,4-5,12H2,(H,13,15);1H
InChIKeyVJJXENLTRIRIRX-UHFFFAOYSA-N
XLogP1.75
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
N-[1-(3-aminopropylamino)-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide;hydrochloride
CID 119407661
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
N-(3-aminopropyl)-2-chloro-4-iodobenzamide;hydrochloride
CID 119406253
2-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-4-nitrobenzamide
CID 60578430
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride (CID 119405869) is N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride is Cl.NCCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride?
The InChIKey is VJJXENLTRIRIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3.ClH/c11-9-6-7(14(16)17)2-3-8(9)10(15)13-5-1-4-12;/h2-3,6H,1,4-5,12H2,(H,13,15);1H.
What are the key properties of N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride?
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride has a molecular weight of 294.14 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119405869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).