1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride

C18H29ClN2O4S — CID 120807342

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCCCOc2ccc(S(C)(=O)=O)cc2)C1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-18(13-19)10-11-20(14-18)17(21)5-3-4-12-24-15-6-8-16(9-7-15)25(2,22)23;/h6-9H,3-5,10-14,19H2,1-2H3;1H
InChIKeyKIPSHYNDBCGQAT-UHFFFAOYSA-N
MW404.96 g/mol
LogP2.26
Rot. Bonds8

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride (PubChem CID 120807342) has the molecular formula C18H29ClN2O4S and a molecular weight of 404.96 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
PubChem CID120807342
Molecular FormulaC18H29ClN2O4S
Molecular Weight404.96 g/mol
Exact Mass404.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCCCOc2ccc(S(C)(=O)=O)cc2)C1.Cl
InChIInChI=1S/C18H28N2O4S.ClH/c1-18(13-19)10-11-20(14-18)17(21)5-3-4-12-24-15-6-8-16(9-7-15)25(2,22)23;/h6-9H,3-5,10-14,19H2,1-2H3;1H
InChIKeyKIPSHYNDBCGQAT-UHFFFAOYSA-N
XLogP2.26
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-[4-(2-methoxyethyl)phenoxy]butan-1-one
CID 120805451
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 120808954
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 51096241
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3,5-dimethylphenoxy)propan-1-one;hydrochloride
CID 120804866
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 120806953
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 107160093
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 120805043
1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride (CID 120807342) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride is CC1(CN)CCN(C(=O)CCCCOc2ccc(S(C)(=O)=O)cc2)C1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride?
The InChIKey is KIPSHYNDBCGQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S.ClH/c1-18(13-19)10-11-20(14-18)17(21)5-3-4-12-24-15-6-8-16(9-7-15)25(2,22)23;/h6-9H,3-5,10-14,19H2,1-2H3;1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride has a molecular weight of 404.96 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride is sourced from PubChem (CID 120807342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).