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

C18H27ClN6O — CID 120806502

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C18H26N6O.ClH/c1-13(2)15(17(25)23-10-9-18(3,11-19)12-23)24-21-16(20-22-24)14-7-5-4-6-8-14;/h4-8,13,15H,9-12,19H2,1-3H3;1H
InChIKeyJLZMKKXYXWWNNB-UHFFFAOYSA-N
MW378.91 g/mol
LogP2.16
Rot. Bonds5

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

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (PubChem CID 120806502) has the molecular formula C18H27ClN6O and a molecular weight of 378.91 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
PubChem CID120806502
Molecular FormulaC18H27ClN6O
Molecular Weight378.91 g/mol
Exact Mass378.19
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
SMILESCC(C)C(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.Cl
InChIInChI=1S/C18H26N6O.ClH/c1-13(2)15(17(25)23-10-9-18(3,11-19)12-23)24-21-16(20-22-24)14-7-5-4-6-8-14;/h4-8,13,15H,9-12,19H2,1-3H3;1H
InChIKeyJLZMKKXYXWWNNB-UHFFFAOYSA-N
XLogP2.16
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 52.16
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;hydrochloride
CID 120808962
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 120808963
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 119517161
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 119661883
5-methyl-1-[3-methyl-2-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 122119830
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)-2-phenylethanone;dihydrochloride
CID 120808886
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-methyl-4-phenoxybutan-1-one
CID 120808139
N-[(1-hydroxycyclopentyl)methyl]-3-methyl-2-(5-phenyltetrazol-2-yl)butanamide
CID 111333121
N-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 120810441
2-[methyl-[3-methyl-2-(5-phenyltetrazol-2-yl)butanoyl]amino]acetic acid
CID 119346239
N-[1-(aminomethyl)cyclopentyl]-2-(5-phenyltetrazol-2-yl)propanamide
CID 119568560
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 119487364

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride (CID 120806502) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is CC(C)C(C(=O)N1CCC(C)(CN)C1)n1nnc(-c2ccccc2)n1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
The InChIKey is JLZMKKXYXWWNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.ClH/c1-13(2)15(17(25)23-10-9-18(3,11-19)12-23)24-21-16(20-22-24)14-7-5-4-6-8-14;/h4-8,13,15H,9-12,19H2,1-3H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride has a molecular weight of 378.91 g/mol, XLogP of 2.16, 5 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]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 120806502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).