3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol

C16H27NO3S — CID 79672101

IUPAC3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol
SMILESCCCNC(c1ccc(OC)cc1)C(C)SCC(O)CO
InChIInChI=1S/C16H27NO3S/c1-4-9-17-16(12(2)21-11-14(19)10-18)13-5-7-15(20-3)8-6-13/h5-8,12,14,16-19H,4,9-11H2,1-3H3
InChIKeyVXKORRHCBDHESJ-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.21
Rot. Bonds10

About 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol

3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol (PubChem CID 79672101) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol
PubChem CID79672101
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol
SMILESCCCNC(c1ccc(OC)cc1)C(C)SCC(O)CO
InChIInChI=1S/C16H27NO3S/c1-4-9-17-16(12(2)21-11-14(19)10-18)13-5-7-15(20-3)8-6-13/h5-8,12,14,16-19H,4,9-11H2,1-3H3
InChIKeyVXKORRHCBDHESJ-UHFFFAOYSA-N
XLogP2.21
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-(3-methylbutan-2-ylsulfanyl)-N-propylpropan-1-amine
CID 107763220
N-ethyl-1-(4-methoxyphenyl)-2-propylsulfanylpropan-1-amine
CID 64614912
1-(4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 43494981
2-methoxy-1-(4-methoxyphenyl)-N-propylpentan-1-amine
CID 116719309
N,N'-dihexyl-1,2-bis(4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 45262997
2-ethylsulfonyl-1-(4-methoxyphenyl)-N-propylpropan-1-amine
CID 64647568
3-[3-(propylamino)pentan-2-ylsulfanyl]propane-1,2-diol
CID 79672307
(2S)-4-[[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]amino]butan-2-ol
CID 124515490
N-[1-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)ethyl]propan-1-amine
CID 107764019
2-(butylamino)-1-(4-methoxyphenyl)propan-1-ol
CID 82313866
2-(2-methoxyethylsulfanyl)-1-phenyl-N-propylpropan-1-amine
CID 64614505
4-(4-methoxyphenyl)pentane-1,2-diol
CID 83932154

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol?
The IUPAC name of 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol (CID 79672101) is 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol is CCCNC(c1ccc(OC)cc1)C(C)SCC(O)CO.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol?
The InChIKey is VXKORRHCBDHESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-9-17-16(12(2)21-11-14(19)10-18)13-5-7-15(20-3)8-6-13/h5-8,12,14,16-19H,4,9-11H2,1-3H3.
What are the key properties of 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol?
3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol has a molecular weight of 313.46 g/mol, XLogP of 2.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-1-(propylamino)propan-2-yl]sulfanylpropane-1,2-diol is sourced from PubChem (CID 79672101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).