4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine

C18H28N2S — CID 79954962

IUPAC4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccccc1CN1CCCC1
InChIInChI=1S/C18H28N2S/c1-18(2)9-12-21-14-17(18)19-16-8-4-3-7-15(16)13-20-10-5-6-11-20/h3-4,7-8,17,19H,5-6,9-14H2,1-2H3
InChIKeyNLXWQOQBNAMHIZ-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.23
Rot. Bonds4

About 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine

4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine (PubChem CID 79954962) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine
PubChem CID79954962
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccccc1CN1CCCC1
InChIInChI=1S/C18H28N2S/c1-18(2)9-12-21-14-17(18)19-16-8-4-3-7-15(16)13-20-10-5-6-11-20/h3-4,7-8,17,19H,5-6,9-14H2,1-2H3
InChIKeyNLXWQOQBNAMHIZ-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-[2-(pyrrolidin-1-ylmethyl)anilino]cyclobutan-1-ol
CID 115972290
2-(pyrrolidin-1-ylmethyl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662123
4,4-dimethyl-N-(2-propoxyphenyl)thian-3-amine
CID 79948163
N-(4,4-dimethylthian-3-yl)-2-methylpyridin-3-amine
CID 79948628
3-[(4,4-dimethylthian-3-yl)amino]-2-methylbenzenesulfonamide
CID 79948443
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
N-[2-(pyrrolidin-1-ylmethyl)phenyl]bicyclo[2.2.1]heptan-2-amine
CID 61308803
1-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclohexane-1,3-diamine
CID 79458660
N-phenyl-2-(piperidin-1-ylmethyl)aniline
CID 162401807
1-(aminomethyl)-N-[2-(pyrrolidin-1-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 115452618
N-(2,2-dimethylcyclohexyl)-2-(methoxymethyl)aniline
CID 79828961
N-(3-methoxy-3-methylbutyl)-2-(pyrrolidin-1-ylmethyl)aniline
CID 102975712

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine (CID 79954962) is 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine is CC1(C)CCSCC1Nc1ccccc1CN1CCCC1.
What is the InChIKey of 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine?
The InChIKey is NLXWQOQBNAMHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-18(2)9-12-21-14-17(18)19-16-8-4-3-7-15(16)13-20-10-5-6-11-20/h3-4,7-8,17,19H,5-6,9-14H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine?
4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine has a molecular weight of 304.50 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[2-(pyrrolidin-1-ylmethyl)phenyl]thian-3-amine is sourced from PubChem (CID 79954962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).