2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol

C14H23NOS — CID 113373979

IUPAC2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1ccccc1SC(C)CO
InChIInChI=1S/C14H23NOS/c1-11(2)8-15-9-13-6-4-5-7-14(13)17-12(3)10-16/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyRDFFAZCKRHLWQO-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.91
Rot. Bonds7

About 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol

2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol (PubChem CID 113373979) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
PubChem CID113373979
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1ccccc1SC(C)CO
InChIInChI=1S/C14H23NOS/c1-11(2)8-15-9-13-6-4-5-7-14(13)17-12(3)10-16/h4-7,11-12,15-16H,8-10H2,1-3H3
InChIKeyRDFFAZCKRHLWQO-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol (CID 113373979) is 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol is CC(C)CNCc1ccccc1SC(C)CO.
What is the InChIKey of 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is RDFFAZCKRHLWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11(2)8-15-9-13-6-4-5-7-14(13)17-12(3)10-16/h4-7,11-12,15-16H,8-10H2,1-3H3.
What are the key properties of 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 113373979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).