N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine

C12H16N6O2 — CID 103085127

IUPACN-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N6O2/c1-3-8-13-9(2)12-14-15-16-17(12)10-4-6-11(7-5-10)18(19)20/h4-7,9,13H,3,8H2,1-2H3
InChIKeyXTYRQXDOWUJBDH-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.63
Rot. Bonds6

About N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine

N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine (PubChem CID 103085127) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
PubChem CID103085127
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC NameN-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N6O2/c1-3-8-13-9(2)12-14-15-16-17(12)10-4-6-11(7-5-10)18(19)20/h4-7,9,13H,3,8H2,1-2H3
InChIKeyXTYRQXDOWUJBDH-UHFFFAOYSA-N
XLogP1.63
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.63
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

N-[1-[1-(4-methylsulfonylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084961
N-[1-(1-phenyltetrazol-5-yl)ethyl]propan-1-amine
CID 103710980
N-ethyl-1-[1-(4-propylphenyl)tetrazol-5-yl]ethanamine
CID 103085163
N-[1-[1-(3-ethylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084870
N-[1-[1-(3-methoxyphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084879
N-ethyl-1-[1-[2-(4-nitrophenyl)ethyl]tetrazol-5-yl]ethanamine
CID 103085672
1-[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]-N-methylethanamine
CID 103086024
N-[1-[1-(2-ethyl-6-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103084748
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
4-[5-[1-(4-nitrophenyl)tetrazol-5-yl]tetrazol-1-yl]aniline
CID 57134720
2-[1-(4-nitrophenyl)tetrazol-5-yl]acetamide
CID 3054060
N-[1-[1-(2,3-difluorophenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085956

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine (CID 103085127) is N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1nnnn1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The InChIKey is XTYRQXDOWUJBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-3-8-13-9(2)12-14-15-16-17(12)10-4-6-11(7-5-10)18(19)20/h4-7,9,13H,3,8H2,1-2H3.
What are the key properties of N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine?
N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine has a molecular weight of 276.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-nitrophenyl)tetrazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 103085127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).