1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine

C13H21ClN2O2S — CID 103531123

IUPAC1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine
SMILESCOC1CN(C(c2ccc(Cl)s2)C(C)N)CC1OC
InChIInChI=1S/C13H21ClN2O2S/c1-8(15)13(11-4-5-12(14)19-11)16-6-9(17-2)10(7-16)18-3/h4-5,8-10,13H,6-7,15H2,1-3H3
InChIKeyCHSUPEBANJVSFM-UHFFFAOYSA-N
MW304.84 g/mol
LogP2.14
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine

1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine (PubChem CID 103531123) has the molecular formula C13H21ClN2O2S and a molecular weight of 304.84 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine
PubChem CID103531123
Molecular FormulaC13H21ClN2O2S
Molecular Weight304.84 g/mol
Exact Mass304.10
IUPAC Name1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine
SMILESCOC1CN(C(c2ccc(Cl)s2)C(C)N)CC1OC
InChIInChI=1S/C13H21ClN2O2S/c1-8(15)13(11-4-5-12(14)19-11)16-6-9(17-2)10(7-16)18-3/h4-5,8-10,13H,6-7,15H2,1-3H3
InChIKeyCHSUPEBANJVSFM-UHFFFAOYSA-N
XLogP2.14
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine (CID 103531123) is 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine is COC1CN(C(c2ccc(Cl)s2)C(C)N)CC1OC.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine?
The InChIKey is CHSUPEBANJVSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2S/c1-8(15)13(11-4-5-12(14)19-11)16-6-9(17-2)10(7-16)18-3/h4-5,8-10,13H,6-7,15H2,1-3H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine?
1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine has a molecular weight of 304.84 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-1-(3,4-dimethoxypyrrolidin-1-yl)propan-2-amine is sourced from PubChem (CID 103531123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).