2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine

C13H29N3S — CID 54985774

IUPAC2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine
SMILESCSCCC(CN)N1CCC(CN(C)C)CC1
InChIInChI=1S/C13H29N3S/c1-15(2)11-12-4-7-16(8-5-12)13(10-14)6-9-17-3/h12-13H,4-11,14H2,1-3H3
InChIKeyIKRTWUJSAOZFFC-UHFFFAOYSA-N
MW259.46 g/mol
LogP1.34
Rot. Bonds7

About 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine

2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine (PubChem CID 54985774) has the molecular formula C13H29N3S and a molecular weight of 259.46 g/mol. Its IUPAC name is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine
PubChem CID54985774
Molecular FormulaC13H29N3S
Molecular Weight259.46 g/mol
Exact Mass259.21
IUPAC Name2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine
SMILESCSCCC(CN)N1CCC(CN(C)C)CC1
InChIInChI=1S/C13H29N3S/c1-15(2)11-12-4-7-16(8-5-12)13(10-14)6-9-17-3/h12-13H,4-11,14H2,1-3H3
InChIKeyIKRTWUJSAOZFFC-UHFFFAOYSA-N
XLogP1.34
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methylsulfanylbutan-1-amine
CID 62887144
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-ethylpentan-1-amine
CID 54985868
2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylsulfanylbutan-1-amine
CID 79175307
N,N-dimethyl-1-[1-(3-methylbutan-2-yl)piperidin-4-yl]methanamine
CID 146262261
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 104910106
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbutan-1-amine
CID 65233248
N-tert-butyl-2-[4-[(dimethylamino)methyl]piperidin-1-yl]pentan-1-amine
CID 83054006
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylsulfanylbutan-1-amine
CID 79932410
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-ethylbutan-1-amine
CID 62430609
5-methylsulfanyl-2-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-amine
CID 103089049
2-(3-ethyl-4-methylpiperazin-1-yl)-4-methylsulfanylbutan-1-amine
CID 63608542
2-(4-propylpiperidin-1-yl)nonan-1-amine
CID 63465247

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine (CID 54985774) is 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine is CSCCC(CN)N1CCC(CN(C)C)CC1.
What is the InChIKey of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine?
The InChIKey is IKRTWUJSAOZFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S/c1-15(2)11-12-4-7-16(8-5-12)13(10-14)6-9-17-3/h12-13H,4-11,14H2,1-3H3.
What are the key properties of 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine?
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine has a molecular weight of 259.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 54985774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).