1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol

C13H20ClNOS — CID 113493949

IUPAC1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol
SMILESCSC(C)CCNCC(O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNOS/c1-10(17-2)7-8-15-9-13(16)11-5-3-4-6-12(11)14/h3-6,10,13,15-16H,7-9H2,1-2H3
InChIKeyRXWSWQVKXOLKBQ-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.10
Rot. Bonds7

About 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol

1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol (PubChem CID 113493949) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol.

Molecular Properties

Compound Name1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol
PubChem CID113493949
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol
SMILESCSC(C)CCNCC(O)c1ccccc1Cl
InChIInChI=1S/C13H20ClNOS/c1-10(17-2)7-8-15-9-13(16)11-5-3-4-6-12(11)14/h3-6,10,13,15-16H,7-9H2,1-2H3
InChIKeyRXWSWQVKXOLKBQ-UHFFFAOYSA-N
XLogP3.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-2-(5-methylhexylamino)ethanol
CID 113287471
1-(2-chlorophenyl)-2-(octylamino)ethanol
CID 115567759
1-(2-chlorophenyl)-2-[2-(2-methylphenyl)ethylamino]ethanol
CID 79749123
1-(2-chlorophenyl)-2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]ethanol
CID 81378384
(1S)-1-(2-chlorophenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 76957004
1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methylpropan-2-ol
CID 65106313
1-[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 106247006
1-(2-chlorophenyl)-2-(hydroxyamino)ethanol
CID 82111679
1-(2-chlorophenyl)-2-(pentan-2-ylamino)ethanol
CID 60898219
1-(2-chlorophenyl)-2-(2-pyridin-4-ylethylamino)ethanol
CID 54937792
1-(2-chlorophenyl)-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 62315005
1-(2-chlorophenyl)-2-(cyclopropylmethylamino)ethanol
CID 60903428

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol?
The IUPAC name of 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol (CID 113493949) is 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol.
What is the SMILES notation for 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol?
The canonical SMILES for 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol is CSC(C)CCNCC(O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol?
The InChIKey is RXWSWQVKXOLKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-10(17-2)7-8-15-9-13(16)11-5-3-4-6-12(11)14/h3-6,10,13,15-16H,7-9H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol?
1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol has a molecular weight of 273.83 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-2-(3-methylsulfanylbutylamino)ethanol is sourced from PubChem (CID 113493949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).