N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine

C14H30N2S — CID 114240397

IUPACN-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)CC1CCCCCCN1
InChIInChI=1S/C14H30N2S/c1-4-14(12-17-3)16(2)11-13-9-7-5-6-8-10-15-13/h13-15H,4-12H2,1-3H3
InChIKeyLTQVGDBCTZUYFH-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.98
Rot. Bonds6

About N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine

N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine (PubChem CID 114240397) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine
PubChem CID114240397
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)N(C)CC1CCCCCCN1
InChIInChI=1S/C14H30N2S/c1-4-14(12-17-3)16(2)11-13-9-7-5-6-8-10-15-13/h13-15H,4-12H2,1-3H3
InChIKeyLTQVGDBCTZUYFH-UHFFFAOYSA-N
XLogP2.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-methylsulfanyl-N-[[(2R)-pyrrolidin-2-yl]methyl]propan-2-amine
CID 102819660
N-methyl-N-[(3-methylpiperidin-2-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 107069430
N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]butan-2-amine
CID 104870141
N-methyl-N-[(2-methylpyrrolidin-3-yl)methyl]-1-methylsulfanylbutan-2-amine
CID 112660970
1-cyclopropyl-N-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106602779
N-methyl-N-(piperidin-2-ylmethyl)heptan-2-amine
CID 106623140
N-(azepan-2-ylmethyl)-N-ethylethanamine
CID 4715268
N,N-dimethyl-1-piperidin-2-ylmethanamine;dihydrochloride
CID 45075192
2-[methyl(piperidin-2-ylmethyl)amino]propanoic acid
CID 106635281
N-ethyl-N-[[(2S)-piperidin-2-yl]methyl]ethanamine
CID 6999827
N-methyl-N-[[(2R)-pyrrolidin-2-yl]methyl]propan-2-amine;molecular hydrogen
CID 177210581
N-(cyclopentylmethyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106622509

Frequently Asked Questions

What is the IUPAC name of N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine (CID 114240397) is N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine is CCC(CSC)N(C)CC1CCCCCCN1.
What is the InChIKey of N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
The InChIKey is LTQVGDBCTZUYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-14(12-17-3)16(2)11-13-9-7-5-6-8-10-15-13/h13-15H,4-12H2,1-3H3.
What are the key properties of N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine?
N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine has a molecular weight of 258.47 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azocan-2-ylmethyl)-N-methyl-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 114240397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).