N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine

C16H22N6O2 — CID 175996212

IUPACN-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine
SMILESCCN(Cc1nnnn1-c1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C16H22N6O2/c1-2-20(13-7-4-3-5-8-13)12-16-17-18-19-21(16)14-9-6-10-15(11-14)22(23)24/h6,9-11,13H,2-5,7-8,12H2,1H3
InChIKeyHADKYHYSZHXMBR-UHFFFAOYSA-N
MW330.39 g/mol
LogP2.73
Rot. Bonds6

About N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine

N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine (PubChem CID 175996212) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine.

Molecular Properties

Compound NameN-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine
PubChem CID175996212
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC NameN-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine
SMILESCCN(Cc1nnnn1-c1cccc([N+](=O)[O-])c1)C1CCCCC1
InChIInChI=1S/C16H22N6O2/c1-2-20(13-7-4-3-5-8-13)12-16-17-18-19-21(16)14-9-6-10-15(11-14)22(23)24/h6,9-11,13H,2-5,7-8,12H2,1H3
InChIKeyHADKYHYSZHXMBR-UHFFFAOYSA-N
XLogP2.73
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine?
The IUPAC name of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine (CID 175996212) is N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine.
What is the SMILES notation for N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine?
The canonical SMILES for N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine is CCN(Cc1nnnn1-c1cccc([N+](=O)[O-])c1)C1CCCCC1.
What is the InChIKey of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine?
The InChIKey is HADKYHYSZHXMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-2-20(13-7-4-3-5-8-13)12-16-17-18-19-21(16)14-9-6-10-15(11-14)22(23)24/h6,9-11,13H,2-5,7-8,12H2,1H3.
What are the key properties of N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine?
N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine has a molecular weight of 330.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[1-(3-nitrophenyl)tetrazol-5-yl]methyl]cyclohexanamine is sourced from PubChem (CID 175996212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).