4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride

C14H16Cl2N4O3 — CID 69077276

IUPAC4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C14H14N4O3.2ClH/c1-9(15)12-3-2-10(8-13(12)18(20)21)14(19)17-11-4-6-16-7-5-11;;/h2-9H,15H2,1H3,(H,16,17,19);2*1H
InChIKeyYYSGRKVIPQLMSY-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.11
Rot. Bonds4

About 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride

4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride (PubChem CID 69077276) has the molecular formula C14H16Cl2N4O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride
PubChem CID69077276
Molecular FormulaC14H16Cl2N4O3
Molecular Weight359.21 g/mol
Exact Mass358.06
IUPAC Name4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-].Cl.Cl
InChIInChI=1S/C14H14N4O3.2ClH/c1-9(15)12-3-2-10(8-13(12)18(20)21)14(19)17-11-4-6-16-7-5-11;;/h2-9H,15H2,1H3,(H,16,17,19);2*1H
InChIKeyYYSGRKVIPQLMSY-UHFFFAOYSA-N
XLogP3.11
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride?
The IUPAC name of 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride (CID 69077276) is 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride.
What is the SMILES notation for 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride?
The canonical SMILES for 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride is CC(N)c1ccc(C(=O)Nc2ccncc2)cc1[N+](=O)[O-].Cl.Cl.
What is the InChIKey of 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride?
The InChIKey is YYSGRKVIPQLMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3.2ClH/c1-9(15)12-3-2-10(8-13(12)18(20)21)14(19)17-11-4-6-16-7-5-11;;/h2-9H,15H2,1H3,(H,16,17,19);2*1H.
What are the key properties of 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride?
4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride has a molecular weight of 359.21 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride is sourced from PubChem (CID 69077276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).