1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one

C15H24N2OS — CID 119484105

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
SMILESNCC1CCN(C(=O)CCCCCc2cccs2)C1
InChIInChI=1S/C15H24N2OS/c16-11-13-8-9-17(12-13)15(18)7-3-1-2-5-14-6-4-10-19-14/h4,6,10,13H,1-3,5,7-9,11-12,16H2
InChIKeyITPGGGUDIWKPHS-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.66
Rot. Bonds7

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one

1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one (PubChem CID 119484105) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
PubChem CID119484105
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
SMILESNCC1CCN(C(=O)CCCCCc2cccs2)C1
InChIInChI=1S/C15H24N2OS/c16-11-13-8-9-17(12-13)15(18)7-3-1-2-5-14-6-4-10-19-14/h4,6,10,13H,1-3,5,7-9,11-12,16H2
InChIKeyITPGGGUDIWKPHS-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119622425
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420377
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-thiophen-2-ylbutanamide
CID 119486542
ethyl 4-(5-thiophen-2-ylpentanoyl)piperazine-1-carboxylate
CID 110297724

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one (CID 119484105) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one is NCC1CCN(C(=O)CCCCCc2cccs2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one?
The InChIKey is ITPGGGUDIWKPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c16-11-13-8-9-17(12-13)15(18)7-3-1-2-5-14-6-4-10-19-14/h4,6,10,13H,1-3,5,7-9,11-12,16H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one?
1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one has a molecular weight of 280.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one is sourced from PubChem (CID 119484105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).