[5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine

C15H23ClN2S — CID 117481411

IUPAC[5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCC(C)Sc1ccc(C2CC(CN)CN2C)cc1Cl
InChIInChI=1S/C15H23ClN2S/c1-10(2)19-15-5-4-12(7-13(15)16)14-6-11(8-17)9-18(14)3/h4-5,7,10-11,14H,6,8-9,17H2,1-3H3
InChIKeyXVFRRHDCSPDCBK-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.79
Rot. Bonds4

About [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine

[5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117481411) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117481411
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name[5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCC(C)Sc1ccc(C2CC(CN)CN2C)cc1Cl
InChIInChI=1S/C15H23ClN2S/c1-10(2)19-15-5-4-12(7-13(15)16)14-6-11(8-17)9-18(14)3/h4-5,7,10-11,14H,6,8-9,17H2,1-3H3
InChIKeyXVFRRHDCSPDCBK-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine (CID 117481411) is [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine is CC(C)Sc1ccc(C2CC(CN)CN2C)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is XVFRRHDCSPDCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-10(2)19-15-5-4-12(7-13(15)16)14-6-11(8-17)9-18(14)3/h4-5,7,10-11,14H,6,8-9,17H2,1-3H3.
What are the key properties of [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 298.88 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-propan-2-ylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117481411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).