2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide

C12H17ClN4O3 — CID 107200277

IUPAC2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N)N(C)C
InChIInChI=1S/C12H17ClN4O3/c1-7(16(2)3)6-15-12(18)9-4-8(17(19)20)5-10(13)11(9)14/h4-5,7H,6,14H2,1-3H3,(H,15,18)
InChIKeyGMJXXTBYWMKFSM-UHFFFAOYSA-N
MW300.75 g/mol
LogP1.51
Rot. Bonds5

About 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide

2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide (PubChem CID 107200277) has the molecular formula C12H17ClN4O3 and a molecular weight of 300.75 g/mol. Its IUPAC name is 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
PubChem CID107200277
Molecular FormulaC12H17ClN4O3
Molecular Weight300.75 g/mol
Exact Mass300.10
IUPAC Name2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide
SMILESCC(CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N)N(C)C
InChIInChI=1S/C12H17ClN4O3/c1-7(16(2)3)6-15-12(18)9-4-8(17(19)20)5-10(13)11(9)14/h4-5,7H,6,14H2,1-3H3,(H,15,18)
InChIKeyGMJXXTBYWMKFSM-UHFFFAOYSA-N
XLogP1.51
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-3-chloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107200357
2-amino-3-chloro-N-methyl-5-nitrobenzamide
CID 107199890
2-amino-3-chloro-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 107200617
2-amino-3-chloro-N-hexan-3-yl-5-nitrobenzamide
CID 107200144
N-(2-amino-3-methylbutyl)-2,3-dichloro-5-nitrobenzamide
CID 107191983
2,3-dichloro-N-(2-hydroxy-3-methylbutyl)-5-nitrobenzamide
CID 107189473
4-amino-2-chloro-N-[2-(dimethylamino)propyl]benzamide;dihydrochloride
CID 119861815
2-amino-3-chloro-N-(2-cyclobutylethyl)-5-nitrobenzamide
CID 107200833
2-amino-N-[2-(dimethylamino)propyl]-5-methylbenzamide
CID 62508707
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
2-amino-3-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-nitrobenzamide
CID 107200383
2-amino-N-[2-(dimethylamino)propyl]-5-fluorobenzamide
CID 54916025

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide?
The IUPAC name of 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide (CID 107200277) is 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide is CC(CNC(=O)c1cc([N+](=O)[O-])cc(Cl)c1N)N(C)C.
What is the InChIKey of 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide?
The InChIKey is GMJXXTBYWMKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O3/c1-7(16(2)3)6-15-12(18)9-4-8(17(19)20)5-10(13)11(9)14/h4-5,7H,6,14H2,1-3H3,(H,15,18).
What are the key properties of 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide?
2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide has a molecular weight of 300.75 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-N-[2-(dimethylamino)propyl]-5-nitrobenzamide is sourced from PubChem (CID 107200277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).