3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol

C14H23NOS — CID 64819019

IUPAC3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol
SMILESCCCCSCC(CO)(NC)c1ccccc1
InChIInChI=1S/C14H23NOS/c1-3-4-10-17-12-14(11-16,15-2)13-8-6-5-7-9-13/h5-9,15-16H,3-4,10-12H2,1-2H3
InChIKeyKZMUWCDKIMWATM-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.63
Rot. Bonds8

About 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol

3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol (PubChem CID 64819019) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol.

Molecular Properties

Compound Name3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol
PubChem CID64819019
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol
SMILESCCCCSCC(CO)(NC)c1ccccc1
InChIInChI=1S/C14H23NOS/c1-3-4-10-17-12-14(11-16,15-2)13-8-6-5-7-9-13/h5-9,15-16H,3-4,10-12H2,1-2H3
InChIKeyKZMUWCDKIMWATM-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.63
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

4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695709
4-[butyl(methyl)amino]-2-(methylamino)-2-phenylbutan-1-ol
CID 116695023
2-(ethylamino)-3-(2-methoxyethylsulfanyl)-2-phenylpropan-1-ol
CID 64821042
2-(methylamino)-3-[methyl(propyl)amino]-2-phenylpropan-1-ol
CID 64796564
2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
CID 107764880
3-methylsulfanyl-2-phenyl-2-(propylamino)propan-1-ol
CID 64806019
3-(2-ethylphenoxy)-2-(methylamino)-2-phenylpropan-1-ol
CID 64806249
2-(methylamino)-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylpropan-1-ol
CID 115384286
2-(ethylamino)-3-methylsulfanyl-2-phenylpropan-1-ol
CID 64806014
3-(N-ethylanilino)-2-(methylamino)-2-phenylpropan-1-ol
CID 64797612
4-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695703
4-cyclopentylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695614

Frequently Asked Questions

What is the IUPAC name of 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol?
The IUPAC name of 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol (CID 64819019) is 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol.
What is the SMILES notation for 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol?
The canonical SMILES for 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol is CCCCSCC(CO)(NC)c1ccccc1.
What is the InChIKey of 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol?
The InChIKey is KZMUWCDKIMWATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-3-4-10-17-12-14(11-16,15-2)13-8-6-5-7-9-13/h5-9,15-16H,3-4,10-12H2,1-2H3.
What are the key properties of 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol?
3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol is sourced from PubChem (CID 64819019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).