1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine

C18H31NOS — CID 107763220

IUPAC1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)C(C)SC(C)C(C)C
InChIInChI=1S/C18H31NOS/c1-7-12-19-18(15(5)21-14(4)13(2)3)16-8-10-17(20-6)11-9-16/h8-11,13-15,18-19H,7,12H2,1-6H3
InChIKeyCZQLGEAXUYAZHW-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.90
Rot. Bonds9

About 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine

1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine (PubChem CID 107763220) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine
PubChem CID107763220
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(OC)cc1)C(C)SC(C)C(C)C
InChIInChI=1S/C18H31NOS/c1-7-12-19-18(15(5)21-14(4)13(2)3)16-8-10-17(20-6)11-9-16/h8-11,13-15,18-19H,7,12H2,1-6H3
InChIKeyCZQLGEAXUYAZHW-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 43494981
3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol
CID 79672101
2-ethylsulfonyl-1-(4-methoxyphenyl)-N-propylpropan-1-amine
CID 64647568
2-methoxy-1-(4-methoxyphenyl)-N-propylpentan-1-amine
CID 116719309
N-ethyl-1-(4-methoxyphenyl)-2-propylsulfanylpropan-1-amine
CID 64614912
N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 45262997
(2S)-4-[[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]amino]butan-2-ol
CID 124515490
2-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)ethanamine
CID 107748655
3-[1-(4-methylphenyl)-1-(propylamino)propan-2-yl]sulfanylbutan-1-ol
CID 66136881
N-[1-(4-methoxyphenyl)-2-(2-methylpropylsulfinyl)ethyl]propan-1-amine
CID 64651022
1-(4-methoxy-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 43495595
1-(4-methoxyphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161012

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine?
The IUPAC name of 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine (CID 107763220) is 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine is CCCNC(c1ccc(OC)cc1)C(C)SC(C)C(C)C.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine?
The InChIKey is CZQLGEAXUYAZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-7-12-19-18(15(5)21-14(4)13(2)3)16-8-10-17(20-6)11-9-16/h8-11,13-15,18-19H,7,12H2,1-6H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine?
1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine is sourced from PubChem (CID 107763220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).