1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine

C16H25NOS — CID 107748221

IUPAC1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(SC1CCOC1C)c1ccc(C)cc1
InChIInChI=1S/C16H25NOS/c1-4-14(17)16(13-7-5-11(2)6-8-13)19-15-9-10-18-12(15)3/h5-8,12,14-16H,4,9-10,17H2,1-3H3
InChIKeyBPHXVOOGGJTOLU-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.68
Rot. Bonds5

About 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine

1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine (PubChem CID 107748221) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
PubChem CID107748221
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine
SMILESCCC(N)C(SC1CCOC1C)c1ccc(C)cc1
InChIInChI=1S/C16H25NOS/c1-4-14(17)16(13-7-5-11(2)6-8-13)19-15-9-10-18-12(15)3/h5-8,12,14-16H,4,9-10,17H2,1-3H3
InChIKeyBPHXVOOGGJTOLU-UHFFFAOYSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine
CID 107762569
1-(cyclopentylmethylsulfanyl)-1-(4-methylphenyl)butan-2-amine
CID 63536931
2-(2-methyloxolan-3-yl)sulfanyl-2-pyridin-4-ylethanamine
CID 107748264
1-[4-(2-methyloxolan-3-yl)sulfanylphenyl]butan-2-amine
CID 107762287
1-(2-methoxyphenyl)-1-(2-methyloxolan-3-yl)sulfanylpropan-2-amine
CID 107748324
1-(2-methylbutylsulfanyl)-1-(4-methylphenyl)butan-2-amine
CID 107748828
1-(3-methylmorpholin-4-yl)-1-(4-methylphenyl)butan-2-amine
CID 55016533
3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
CID 79762541
1-(4-methylphenyl)-1-(3-methylpyrrolidin-1-yl)butan-2-amine
CID 55016632
(1R)-1-[5-(2-methyloxolan-3-yl)sulfanyl-2-pyridinyl]propan-1-amine
CID 107750568
1-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-ylsulfanyl)butan-2-amine
CID 55014985
N-ethyl-1-[4-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
CID 107750520

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
The IUPAC name of 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine (CID 107748221) is 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine is CCC(N)C(SC1CCOC1C)c1ccc(C)cc1.
What is the InChIKey of 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
The InChIKey is BPHXVOOGGJTOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-4-14(17)16(13-7-5-11(2)6-8-13)19-15-9-10-18-12(15)3/h5-8,12,14-16H,4,9-10,17H2,1-3H3.
What are the key properties of 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine?
1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxolan-3-yl)sulfanyl-1-(4-methylphenyl)butan-2-amine is sourced from PubChem (CID 107748221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).