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

C16H23ClN6O — CID 120808962

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C16H22N6O.ClH/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;1H
InChIKeyUPLRMDDJXHRWIG-UHFFFAOYSA-N
MW350.85 g/mol
LogP1.52
Rot. Bonds4

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride (PubChem CID 120808962) has the molecular formula C16H23ClN6O and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride
PubChem CID120808962
Molecular FormulaC16H23ClN6O
Molecular Weight350.85 g/mol
Exact Mass350.16
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride
SMILESCC(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C16H22N6O.ClH/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;1H
InChIKeyUPLRMDDJXHRWIG-UHFFFAOYSA-N
XLogP1.52
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 120808963
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 120806502
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119487364
1-morpholin-4-yl-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 84602533
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119413579
1-(4-hydroxypiperidin-1-yl)-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 111470117
N-[1-(aminomethyl)cyclopentyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 119568560
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120807780
N-(1-amino-4-methylpentan-2-yl)-2-(5-phenyltetrazol-2-yl)propanamide;hydrochloride
CID 119588881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride (CID 120808962) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride is CC(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride?
The InChIKey is UPLRMDDJXHRWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.ClH/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;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 1.52, 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;hydrochloride is sourced from PubChem (CID 120808962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).