N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine

C17H22N4O2 — CID 14518375

IUPACN-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)cc1NC1CCCCCC1
InChIInChI=1S/C17H22N4O2/c22-21(23)17-8-7-14(12-20-10-9-18-13-20)11-16(17)19-15-5-3-1-2-4-6-15/h7-11,13,15,19H,1-6,12H2
InChIKeyWNHJZAXHPWPUSB-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.97
Rot. Bonds5

About N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine

N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine (PubChem CID 14518375) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine.

Molecular Properties

Compound NameN-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine
PubChem CID14518375
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2)cc1NC1CCCCCC1
InChIInChI=1S/C17H22N4O2/c22-21(23)17-8-7-14(12-20-10-9-18-13-20)11-16(17)19-15-5-3-1-2-4-6-15/h7-11,13,15,19H,1-6,12H2
InChIKeyWNHJZAXHPWPUSB-UHFFFAOYSA-N
XLogP3.97
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
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 N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine?
The IUPAC name of N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine (CID 14518375) is N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine.
What is the SMILES notation for N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine?
The canonical SMILES for N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine is O=[N+]([O-])c1ccc(Cn2ccnc2)cc1NC1CCCCCC1.
What is the InChIKey of N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine?
The InChIKey is WNHJZAXHPWPUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-21(23)17-8-7-14(12-20-10-9-18-13-20)11-16(17)19-15-5-3-1-2-4-6-15/h7-11,13,15,19H,1-6,12H2.
What are the key properties of N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine?
N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine has a molecular weight of 314.39 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(imidazol-1-ylmethyl)-2-nitrophenyl]cycloheptanamine is sourced from PubChem (CID 14518375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).