4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide

C16H17ClN4O3 — CID 2902009

IUPAC4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-2-4-12(9-13(10)17)20-16(22)11-3-5-14(19-7-6-18)15(8-11)21(23)24/h2-5,8-9,19H,6-7,18H2,1H3,(H,20,22)
InChIKeyFOWSNFKJHDEAHG-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.18
Rot. Bonds6

About 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide

4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide (PubChem CID 2902009) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
PubChem CID2902009
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl
InChIInChI=1S/C16H17ClN4O3/c1-10-2-4-12(9-13(10)17)20-16(22)11-3-5-14(19-7-6-18)15(8-11)21(23)24/h2-5,8-9,19H,6-7,18H2,1H3,(H,20,22)
InChIKeyFOWSNFKJHDEAHG-UHFFFAOYSA-N
XLogP3.18
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.18
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide (CID 2902009) is 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl.
What is the InChIKey of 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide?
The InChIKey is FOWSNFKJHDEAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-10-2-4-12(9-13(10)17)20-16(22)11-3-5-14(19-7-6-18)15(8-11)21(23)24/h2-5,8-9,19H,6-7,18H2,1H3,(H,20,22).
What are the key properties of 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide?
4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide has a molecular weight of 348.79 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 2902009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).