1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

C14H22N2OS — CID 120807749

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC1(CN)CCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C14H22N2OS/c1-14(10-15)7-8-16(11-14)13(17)6-2-4-12-5-3-9-18-12/h3,5,9H,2,4,6-8,10-11,15H2,1H3
InChIKeyBZCIYHHEKSFSJP-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 120807749) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID120807749
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC1(CN)CCN(C(=O)CCCc2cccs2)C1
InChIInChI=1S/C14H22N2OS/c1-14(10-15)7-8-16(11-14)13(17)6-2-4-12-5-3-9-18-12/h3,5,9H,2,4,6-8,10-11,15H2,1H3
InChIKeyBZCIYHHEKSFSJP-UHFFFAOYSA-N
XLogP2.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one;hydrochloride
CID 120807462
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
CID 120807012
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(thiophen-2-ylmethylsulfanyl)phenyl]methanone;hydrochloride
CID 120810274
1-[3-methyl-3-(2H-tetrazol-5-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 167987033
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 120807583
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(5-phenylfuran-2-yl)propan-1-one
CID 120809401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 120807749) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is CC1(CN)CCN(C(=O)CCCc2cccs2)C1.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is BZCIYHHEKSFSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(10-15)7-8-16(11-14)13(17)6-2-4-12-5-3-9-18-12/h3,5,9H,2,4,6-8,10-11,15H2,1H3.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 266.41 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 120807749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).