2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine

C12H16ClN5 — CID 3378673

IUPAC2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(C)(NC)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5/c1-4-12(2,14-3)11-15-16-17-18(11)10-7-5-9(13)6-8-10/h5-8,14H,4H2,1-3H3
InChIKeyQSBOZNGMGDHJAE-UHFFFAOYSA-N
MW265.75 g/mol
LogP2.16
Rot. Bonds4

About 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine

2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine (PubChem CID 3378673) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine
PubChem CID3378673
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine
SMILESCCC(C)(NC)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN5/c1-4-12(2,14-3)11-15-16-17-18(11)10-7-5-9(13)6-8-10/h5-8,14H,4H2,1-3H3
InChIKeyQSBOZNGMGDHJAE-UHFFFAOYSA-N
XLogP2.16
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine?
The IUPAC name of 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine (CID 3378673) is 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine?
The canonical SMILES for 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine is CCC(C)(NC)c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine?
The InChIKey is QSBOZNGMGDHJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-4-12(2,14-3)11-15-16-17-18(11)10-7-5-9(13)6-8-10/h5-8,14H,4H2,1-3H3.
What are the key properties of 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine?
2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine has a molecular weight of 265.75 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)tetrazol-5-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 3378673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).