3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine

C16H34N2O2S — CID 79619752

IUPAC3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
SMILESCC(C)CNCC(CC1CCCN(S(C)(=O)=O)C1)C(C)C
InChIInChI=1S/C16H34N2O2S/c1-13(2)10-17-11-16(14(3)4)9-15-7-6-8-18(12-15)21(5,19)20/h13-17H,6-12H2,1-5H3
InChIKeyUNQIPPHHVSSHEF-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.57
Rot. Bonds8

About 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine

3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine (PubChem CID 79619752) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
PubChem CID79619752
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Name3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine
SMILESCC(C)CNCC(CC1CCCN(S(C)(=O)=O)C1)C(C)C
InChIInChI=1S/C16H34N2O2S/c1-13(2)10-17-11-16(14(3)4)9-15-7-6-8-18(12-15)21(5,19)20/h13-17H,6-12H2,1-5H3
InChIKeyUNQIPPHHVSSHEF-UHFFFAOYSA-N
XLogP2.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-amine
CID 79610239
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-2-ol
CID 79622724
N-ethyl-1-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79611008
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79611003
2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612122
N-methyl-1-methylsulfanyl-3-(1-methylsulfonylpiperidin-3-yl)propan-2-amine
CID 79612431
3-methoxy-N,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-amine
CID 116720079
3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79613327
2-methyl-N-[[1-(methylsulfonylmethylsulfonyl)piperidin-3-yl]methyl]propan-1-amine
CID 82843502
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
1-cyclopropyl-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79609568
3-[(2-methylpropylamino)methyl]-N-propan-2-ylpiperidine-1-sulfonamide
CID 114813108

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine (CID 79619752) is 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine is CC(C)CNCC(CC1CCCN(S(C)(=O)=O)C1)C(C)C.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine?
The InChIKey is UNQIPPHHVSSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-13(2)10-17-11-16(14(3)4)9-15-7-6-8-18(12-15)21(5,19)20/h13-17H,6-12H2,1-5H3.
What are the key properties of 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine?
3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine has a molecular weight of 318.53 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-2-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 79619752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).