N-[(4-nitrophenyl)methyl]cycloheptanamine

C14H20N2O2 — CID 792957

IUPACN-[(4-nitrophenyl)methyl]cycloheptanamine
SMILESO=[N+]([O-])c1ccc(CNC2CCCCCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2
InChIKeyJIFJLALKYPETLR-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.41
Rot. Bonds4

About N-[(4-nitrophenyl)methyl]cycloheptanamine

N-[(4-nitrophenyl)methyl]cycloheptanamine (PubChem CID 792957) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]cycloheptanamine
PubChem CID792957
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[(4-nitrophenyl)methyl]cycloheptanamine
SMILESO=[N+]([O-])c1ccc(CNC2CCCCCC2)cc1
InChIInChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2
InChIKeyJIFJLALKYPETLR-UHFFFAOYSA-N
XLogP3.41
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-nitrophenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(4-nitrophenyl)methyl]cycloheptanamine (CID 792957) is N-[(4-nitrophenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]cycloheptanamine is O=[N+]([O-])c1ccc(CNC2CCCCCC2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]cycloheptanamine?
The InChIKey is JIFJLALKYPETLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-16(18)14-9-7-12(8-10-14)11-15-13-5-3-1-2-4-6-13/h7-10,13,15H,1-6,11H2.
What are the key properties of N-[(4-nitrophenyl)methyl]cycloheptanamine?
N-[(4-nitrophenyl)methyl]cycloheptanamine has a molecular weight of 248.33 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]cycloheptanamine is sourced from PubChem (CID 792957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).