N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine

C13H18N6O2 — CID 103085672

IUPACN-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
SMILESCCNC(C)c1nnnn1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N6O2/c1-3-14-10(2)13-15-16-17-18(13)9-8-11-4-6-12(7-5-11)19(20)21/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyNYMYCUWCRYRKGO-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.49
Rot. Bonds7

About N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine

N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine (PubChem CID 103085672) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
PubChem CID103085672
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC NameN-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
SMILESCCNC(C)c1nnnn1CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N6O2/c1-3-14-10(2)13-15-16-17-18(13)9-8-11-4-6-12(7-5-11)19(20)21/h4-7,10,14H,3,8-9H2,1-2H3
InChIKeyNYMYCUWCRYRKGO-UHFFFAOYSA-N
XLogP1.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
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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Related Compounds

1-[1-[2-(4-chlorophenyl)ethyl]tetrazol-5-yl]-N-ethylethanamine
CID 103085817
N-ethyl-1-[1-(2-phenylethyl)tetrazol-5-yl]ethanamine
CID 103085404
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 62119571
N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085127
1-[1-(3,3-dimethylbutyl)tetrazol-5-yl]-N-ethylethanamine
CID 103087021
N-ethyl-1-[1-(4-propylphenyl)tetrazol-5-yl]ethanamine
CID 103085163
N-ethyl-1-[1-(2-ethylbutyl)tetrazol-5-yl]ethanamine
CID 103087026
N-ethyl-1-[1-(3-methylsulfanylpropyl)tetrazol-5-yl]ethanamine
CID 103086230
ethane;1-nitro-4-propylbenzene
CID 123575523
1-[1-[2-(4-fluorophenyl)ethyl]tetrazol-5-yl]ethanamine
CID 103085331
N-ethyl-1-[1-(thiophen-3-ylmethyl)tetrazol-5-yl]ethanamine
CID 103086139
N-(2-methoxyethyl)-1-[1-(2-thiophen-3-ylethyl)tetrazol-5-yl]ethanamine
CID 103085887

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine?
The IUPAC name of N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine (CID 103085672) is N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine.
What is the SMILES notation for N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine?
The canonical SMILES for N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine is CCNC(C)c1nnnn1CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine?
The InChIKey is NYMYCUWCRYRKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-3-14-10(2)13-15-16-17-18(13)9-8-11-4-6-12(7-5-11)19(20)21/h4-7,10,14H,3,8-9H2,1-2H3.
What are the key properties of N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine?
N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine has a molecular weight of 290.33 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine is sourced from PubChem (CID 103085672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).