N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine

C15H31N3S — CID 83012067

IUPACN-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine
SMILESCC1CCCC(C)N1NC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C15H31N3S/c1-12-6-5-7-13(2)18(12)17-15(9-16)8-14(3,4)10-19-11-15/h12-13,17H,5-11,16H2,1-4H3
InChIKeyQQRUEQQRPBBZBI-UHFFFAOYSA-N
MW285.50 g/mol
LogP2.61
Rot. Bonds3

About N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine

N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine (PubChem CID 83012067) has the molecular formula C15H31N3S and a molecular weight of 285.50 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine
PubChem CID83012067
Molecular FormulaC15H31N3S
Molecular Weight285.50 g/mol
Exact Mass285.22
IUPAC NameN-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine
SMILESCC1CCCC(C)N1NC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C15H31N3S/c1-12-6-5-7-13(2)18(12)17-15(9-16)8-14(3,4)10-19-11-15/h12-13,17H,5-11,16H2,1-4H3
InChIKeyQQRUEQQRPBBZBI-UHFFFAOYSA-N
XLogP2.61
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine?
The IUPAC name of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine (CID 83012067) is N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine.
What is the SMILES notation for N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine?
The canonical SMILES for N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine is CC1CCCC(C)N1NC1(CN)CSCC(C)(C)C1.
What is the InChIKey of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine?
The InChIKey is QQRUEQQRPBBZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3S/c1-12-6-5-7-13(2)18(12)17-15(9-16)8-14(3,4)10-19-11-15/h12-13,17H,5-11,16H2,1-4H3.
What are the key properties of N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine?
N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine has a molecular weight of 285.50 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5,5-dimethylthian-3-yl]-2,6-dimethylpiperidin-1-amine is sourced from PubChem (CID 83012067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).