3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine

C21H37NOS — CID 4904540

IUPAC3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine
SMILESCC(C)CCC(CCNC(C)c1cccs1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H37NOS/c1-16(2)8-9-18(19-11-13-23-21(4,5)15-19)10-12-22-17(3)20-7-6-14-24-20/h6-7,14,16-19,22H,8-13,15H2,1-5H3
InChIKeyLUPYCHXACSWWHP-UHFFFAOYSA-N
MW351.60 g/mol
LogP6.05
Rot. Bonds9

About 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine

3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine (PubChem CID 4904540) has the molecular formula C21H37NOS and a molecular weight of 351.60 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine
PubChem CID4904540
Molecular FormulaC21H37NOS
Molecular Weight351.60 g/mol
Exact Mass351.26
IUPAC Name3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine
SMILESCC(C)CCC(CCNC(C)c1cccs1)C1CCOC(C)(C)C1
InChIInChI=1S/C21H37NOS/c1-16(2)8-9-18(19-11-13-23-21(4,5)15-19)10-12-22-17(3)20-7-6-14-24-20/h6-7,14,16-19,22H,8-13,15H2,1-5H3
InChIKeyLUPYCHXACSWWHP-UHFFFAOYSA-N
XLogP6.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{2-[2,2-dimethyl-4-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(thiophen-2-yl)ethanamine
CID 5033430
N-{2-[2-isopropyl-4-(4-methylphenyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(2-thienyl)ethanamine
CID 2965335
N-{2-[2,2-dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1-(thiophen-2-yl)ethanamine
CID 3506168
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 123374453
(5R)-3-[2-(2,2-dimethyloxan-4-yl)-2-methylpropyl]-1-[(3-fluorothiophen-2-yl)methyl]-5-methylpiperidine
CID 129034930
2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
CID 129158573
2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-3-ylmethyl)ethanamine
CID 129158606
2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 129158611
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 129158658
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(4-methylthiophen-2-yl)methyl]ethanamine
CID 129158669
2-[2,2-diethyl-4-(4-fluorophenyl)oxan-4-yl]-N-(thiophen-2-ylmethyl)ethanamine
CID 129158742
2-[4-(4-fluorophenyl)-2,2,6,6-tetramethyloxan-4-yl]-N-(thiophen-2-ylmethyl)ethanamine
CID 134303888

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine (CID 4904540) is 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine is CC(C)CCC(CCNC(C)c1cccs1)C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine?
The InChIKey is LUPYCHXACSWWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NOS/c1-16(2)8-9-18(19-11-13-23-21(4,5)15-19)10-12-22-17(3)20-7-6-14-24-20/h6-7,14,16-19,22H,8-13,15H2,1-5H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine?
3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine has a molecular weight of 351.60 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(1-thiophen-2-ylethyl)heptan-1-amine is sourced from PubChem (CID 4904540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).