7-[(2-nitrophenyl)methyl]azepan-2-amine

C13H19N3O2 — CID 173232486

IUPAC7-[(2-nitrophenyl)methyl]azepan-2-amine
SMILESNC1CCCCC(Cc2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C13H19N3O2/c14-13-8-4-2-6-11(15-13)9-10-5-1-3-7-12(10)16(17)18/h1,3,5,7,11,13,15H,2,4,6,8-9,14H2
InChIKeyZQPXXQNGRKUERA-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.95
Rot. Bonds3

About 7-[(2-nitrophenyl)methyl]azepan-2-amine

7-[(2-nitrophenyl)methyl]azepan-2-amine (PubChem CID 173232486) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 7-[(2-nitrophenyl)methyl]azepan-2-amine.

Molecular Properties

Compound Name7-[(2-nitrophenyl)methyl]azepan-2-amine
PubChem CID173232486
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name7-[(2-nitrophenyl)methyl]azepan-2-amine
SMILESNC1CCCCC(Cc2ccccc2[N+](=O)[O-])N1
InChIInChI=1S/C13H19N3O2/c14-13-8-4-2-6-11(15-13)9-10-5-1-3-7-12(10)16(17)18/h1,3,5,7,11,13,15H,2,4,6,8-9,14H2
InChIKeyZQPXXQNGRKUERA-UHFFFAOYSA-N
XLogP1.95
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-[(2-nitrophenyl)methyl]azepan-2-amine?
The IUPAC name of 7-[(2-nitrophenyl)methyl]azepan-2-amine (CID 173232486) is 7-[(2-nitrophenyl)methyl]azepan-2-amine.
What is the SMILES notation for 7-[(2-nitrophenyl)methyl]azepan-2-amine?
The canonical SMILES for 7-[(2-nitrophenyl)methyl]azepan-2-amine is NC1CCCCC(Cc2ccccc2[N+](=O)[O-])N1.
What is the InChIKey of 7-[(2-nitrophenyl)methyl]azepan-2-amine?
The InChIKey is ZQPXXQNGRKUERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-13-8-4-2-6-11(15-13)9-10-5-1-3-7-12(10)16(17)18/h1,3,5,7,11,13,15H,2,4,6,8-9,14H2.
What are the key properties of 7-[(2-nitrophenyl)methyl]azepan-2-amine?
7-[(2-nitrophenyl)methyl]azepan-2-amine has a molecular weight of 249.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-nitrophenyl)methyl]azepan-2-amine is sourced from PubChem (CID 173232486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).