1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine

C18H28N2S — CID 79953618

IUPAC1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine
SMILESCC1(C)CSCC(NC2CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C18H28N2S/c1-18(2)10-17(13-21-14-18)19-16-8-9-20(12-16)11-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3
InChIKeyLTHYGUKOKKECFF-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.38
Rot. Bonds4

About 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine

1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine (PubChem CID 79953618) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine
PubChem CID79953618
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine
SMILESCC1(C)CSCC(NC2CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C18H28N2S/c1-18(2)10-17(13-21-14-18)19-16-8-9-20(12-16)11-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3
InChIKeyLTHYGUKOKKECFF-UHFFFAOYSA-N
XLogP3.38
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-1-ethylpiperidin-4-amine
CID 43223634
1-benzyl-N-(4-methylcyclohexyl)pyrrolidin-3-amine
CID 43085353
1-benzyl-N-(1-bicyclo[1.1.1]pentanyl)pyrrolidin-3-amine
CID 167503574
1-benzyl-N-(1-methylcyclopropyl)pyrrolidin-3-amine
CID 162433803
N-(1-benzylpyrrolidin-3-yl)-1-methylazepan-4-amine
CID 65070074
1-benzyl-N-(thian-4-yl)piperidin-3-amine
CID 60761750
1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 43615007
1-benzyl-N-(2-methylthiolan-3-yl)pyrrolidin-3-amine
CID 102671339
1-benzyl-N-(2,2-dimethylcyclopentyl)piperidin-3-amine
CID 79865795
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
1-(2-phenylethyl)-N-(thian-3-yl)pyrrolidin-3-amine
CID 115677511
1-benzyl-N-methylpiperidin-4-amine
CID 4136128

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine (CID 79953618) is 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine is CC1(C)CSCC(NC2CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine?
The InChIKey is LTHYGUKOKKECFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-18(2)10-17(13-21-14-18)19-16-8-9-20(12-16)11-15-6-4-3-5-7-15/h3-7,16-17,19H,8-14H2,1-2H3.
What are the key properties of 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine?
1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine has a molecular weight of 304.50 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(5,5-dimethylthian-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 79953618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).