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

C18H21NOS — CID 66347327

IUPAC2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
SMILESOC(CSc1cccc(CNC2CC2)c1)c1ccccc1
InChIInChI=1S/C18H21NOS/c20-18(15-6-2-1-3-7-15)13-21-17-8-4-5-14(11-17)12-19-16-9-10-16/h1-8,11,16,18-20H,9-10,12-13H2
InChIKeyBURBLBVGXNELCM-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.76
Rot. Bonds7

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

2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol (PubChem CID 66347327) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol.

Molecular Properties

Compound Name2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
PubChem CID66347327
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol
SMILESOC(CSc1cccc(CNC2CC2)c1)c1ccccc1
InChIInChI=1S/C18H21NOS/c20-18(15-6-2-1-3-7-15)13-21-17-8-4-5-14(11-17)12-19-16-9-10-16/h1-8,11,16,18-20H,9-10,12-13H2
InChIKeyBURBLBVGXNELCM-UHFFFAOYSA-N
XLogP3.76
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-3-methylbutan-2-ol
CID 114250004
1-cyclopentyl-3-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 103161079
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanylacetonitrile
CID 66348489
5-[3-[(cyclopropylamino)methyl]phenyl]sulfanylpentan-1-ol
CID 66347513
N-[[3-(4-methylpentylsulfanyl)phenyl]methyl]cyclopropanamine
CID 83169209
N-[[3-[(2-bromophenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347525
N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66347132
N-[[3-[(4-methylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347718
N-[(3-propan-2-ylphenyl)methyl]cyclopropanamine
CID 63886935
N-[[3-(1-phenylethoxymethyl)phenyl]methyl]cyclopropanamine
CID 62443430
N-[[3-(2-ethylsulfonylethylsulfanyl)phenyl]methyl]cyclopropanamine
CID 66349069

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol?
The IUPAC name of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol (CID 66347327) is 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol.
What is the SMILES notation for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol?
The canonical SMILES for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol is OC(CSc1cccc(CNC2CC2)c1)c1ccccc1.
What is the InChIKey of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol?
The InChIKey is BURBLBVGXNELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c20-18(15-6-2-1-3-7-15)13-21-17-8-4-5-14(11-17)12-19-16-9-10-16/h1-8,11,16,18-20H,9-10,12-13H2.
What are the key properties of 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol?
2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol has a molecular weight of 299.44 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(cyclopropylamino)methyl]phenyl]sulfanyl-1-phenylethanol is sourced from PubChem (CID 66347327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).