1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one

C16H22N6O — CID 120808963

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
SMILESCC(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C16H22N6O/c1-12(15(23)21-9-8-16(2,10-17)11-21)22-19-14(18-20-22)13-6-4-3-5-7-13/h3-7,12H,8-11,17H2,1-2H3
InChIKeyTVTMLGBXVKCTPV-UHFFFAOYSA-N
MW314.39 g/mol
LogP1.10
Rot. Bonds4

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one (PubChem CID 120808963) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
PubChem CID120808963
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
SMILESCC(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1
InChIInChI=1S/C16H22N6O/c1-12(15(23)21-9-8-16(2,10-17)11-21)22-19-14(18-20-22)13-6-4-3-5-7-13/h3-7,12H,8-11,17H2,1-2H3
InChIKeyTVTMLGBXVKCTPV-UHFFFAOYSA-N
XLogP1.10
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one (CID 120808963) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one is CC(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
The InChIKey is TVTMLGBXVKCTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-12(15(23)21-9-8-16(2,10-17)11-21)22-19-14(18-20-22)13-6-4-3-5-7-13/h3-7,12H,8-11,17H2,1-2H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one is sourced from PubChem (CID 120808963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).