[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine

C14H19BrN6 — CID 120772790

IUPAC[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(Cc2nnnn2-c2ccccc2Br)C1
InChIInChI=1S/C14H19BrN6/c1-14(9-16)6-7-20(10-14)8-13-17-18-19-21(13)12-5-3-2-4-11(12)15/h2-5H,6-10,16H2,1H3
InChIKeyLTKTWRUNSKMMQJ-UHFFFAOYSA-N
MW351.25 g/mol
LogP1.60
Rot. Bonds4

About [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine

[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120772790) has the molecular formula C14H19BrN6 and a molecular weight of 351.25 g/mol. Its IUPAC name is [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120772790
Molecular FormulaC14H19BrN6
Molecular Weight351.25 g/mol
Exact Mass350.09
IUPAC Name[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(Cc2nnnn2-c2ccccc2Br)C1
InChIInChI=1S/C14H19BrN6/c1-14(9-16)6-7-20(10-14)8-13-17-18-19-21(13)12-5-3-2-4-11(12)15/h2-5H,6-10,16H2,1H3
InChIKeyLTKTWRUNSKMMQJ-UHFFFAOYSA-N
XLogP1.60
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120772790) is [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(Cc2nnnn2-c2ccccc2Br)C1.
What is the InChIKey of [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is LTKTWRUNSKMMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6/c1-14(9-16)6-7-20(10-14)8-13-17-18-19-21(13)12-5-3-2-4-11(12)15/h2-5H,6-10,16H2,1H3.
What are the key properties of [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 351.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-bromophenyl)tetrazol-5-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120772790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).