4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine

C13H27NOS — CID 115719916

IUPAC4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine
SMILESCOC(C)(C)CC(C)NCC1CCSCC1
InChIInChI=1S/C13H27NOS/c1-11(9-13(2,3)15-4)14-10-12-5-7-16-8-6-12/h11-12,14H,5-10H2,1-4H3
InChIKeyUSDIGYLDASCIEC-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds6

About 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine

4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine (PubChem CID 115719916) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine.

Molecular Properties

Compound Name4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine
PubChem CID115719916
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine
SMILESCOC(C)(C)CC(C)NCC1CCSCC1
InChIInChI=1S/C13H27NOS/c1-11(9-13(2,3)15-4)14-10-12-5-7-16-8-6-12/h11-12,14H,5-10H2,1-4H3
InChIKeyUSDIGYLDASCIEC-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopentylmethyl)-4-methoxy-4-methylpentan-2-amine
CID 43370737
2-N-(thian-4-ylmethyl)propane-1,2-diamine
CID 103391033
4-methyl-4-phenyl-N-(thian-4-ylmethyl)pentan-2-amine
CID 115905762
3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]cyclopentan-1-ol
CID 103271409
1-cyclopentyl-N-(thian-4-ylmethyl)propan-2-amine
CID 115755933
tert-butyl 4-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103766005
N-[(2R)-4-methoxy-4-methylpentan-2-yl]cyclopropanamine
CID 29013814
2-methyl-N-(thian-4-ylmethyl)pentan-3-amine
CID 115719947
4-methyl-N-(thian-4-ylmethyl)heptan-3-amine
CID 115719942
4-methoxy-N-(2-methoxy-2-methylpropyl)-4-methylpentan-2-amine
CID 115728657
1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine
CID 103910777
(2S)-1-methylsulfanyl-N-[[(3S)-thiolan-3-yl]methyl]propan-2-amine
CID 124674576

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine?
The IUPAC name of 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine (CID 115719916) is 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine.
What is the SMILES notation for 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine?
The canonical SMILES for 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine is COC(C)(C)CC(C)NCC1CCSCC1.
What is the InChIKey of 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine?
The InChIKey is USDIGYLDASCIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-11(9-13(2,3)15-4)14-10-12-5-7-16-8-6-12/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine?
4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine has a molecular weight of 245.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine is sourced from PubChem (CID 115719916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).