1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol

C15H23NOS — CID 114250004

IUPAC1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
SMILESCC(C)C(O)CSc1cccc(CNC2CC2)c1
InChIInChI=1S/C15H23NOS/c1-11(2)15(17)10-18-14-5-3-4-12(8-14)9-16-13-6-7-13/h3-5,8,11,13,15-17H,6-7,9-10H2,1-2H3
InChIKeyLBDXEBGUNLCAIM-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.05
Rot. Bonds7

About 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol

1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol (PubChem CID 114250004) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
PubChem CID114250004
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
SMILESCC(C)C(O)CSc1cccc(CNC2CC2)c1
InChIInChI=1S/C15H23NOS/c1-11(2)15(17)10-18-14-5-3-4-12(8-14)9-16-13-6-7-13/h3-5,8,11,13,15-17H,6-7,9-10H2,1-2H3
InChIKeyLBDXEBGUNLCAIM-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
CID 66347327
1-cyclopentyl-3-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 103161079
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[(3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 63886935
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
5-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentan-1-ol
CID 66347513
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
N-[[3-(propan-2-yloxymethyl)phenyl]methyl]cyclopropanamine
CID 62455961
N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347525

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol?
The IUPAC name of 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol (CID 114250004) is 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol.
What is the SMILES notation for 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol?
The canonical SMILES for 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol is CC(C)C(O)CSc1cccc(CNC2CC2)c1.
What is the InChIKey of 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol?
The InChIKey is LBDXEBGUNLCAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-11(2)15(17)10-18-14-5-3-4-12(8-14)9-16-13-6-7-13/h3-5,8,11,13,15-17H,6-7,9-10H2,1-2H3.
What are the key properties of 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol?
1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol has a molecular weight of 265.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol is sourced from PubChem (CID 114250004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).