2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol

C16H27NOS — CID 107764880

IUPAC2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
SMILESCNC(CO)(CCSCCC(C)C)c1ccccc1
InChIInChI=1S/C16H27NOS/c1-14(2)9-11-19-12-10-16(13-18,17-3)15-7-5-4-6-8-15/h4-8,14,17-18H,9-13H2,1-3H3
InChIKeyOVALXHBKNBPUOS-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.26
Rot. Bonds9

About 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol

2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol (PubChem CID 107764880) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol.

Molecular Properties

Compound Name2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
PubChem CID107764880
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
SMILESCNC(CO)(CCSCCC(C)C)c1ccccc1
InChIInChI=1S/C16H27NOS/c1-14(2)9-11-19-12-10-16(13-18,17-3)15-7-5-4-6-8-15/h4-8,14,17-18H,9-13H2,1-3H3
InChIKeyOVALXHBKNBPUOS-UHFFFAOYSA-N
XLogP3.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.26
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-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 107756327
4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695709
2-(methylamino)-4-(3-methylbutoxy)-2-phenylbutan-1-ol
CID 116695468
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
4-(2-bromophenyl)sulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695703
4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
CID 116696144
4-cyclopentylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695614
2-(methylamino)-4-[methyl(pentan-2-yl)amino]-2-phenylbutan-1-ol
CID 116695166
4-[cyclopropyl(2-methylpropyl)amino]-2-(methylamino)-2-phenylbutan-1-ol
CID 116695209
3-butylsulfanyl-2-(methylamino)-2-phenylpropan-1-ol
CID 64819019
2-(methylamino)-2-phenyl-4-(2-propan-2-yloxyethoxy)butan-1-ol
CID 116695488
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol?
The IUPAC name of 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol (CID 107764880) is 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol.
What is the SMILES notation for 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol?
The canonical SMILES for 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol is CNC(CO)(CCSCCC(C)C)c1ccccc1.
What is the InChIKey of 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol?
The InChIKey is OVALXHBKNBPUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-14(2)9-11-19-12-10-16(13-18,17-3)15-7-5-4-6-8-15/h4-8,14,17-18H,9-13H2,1-3H3.
What are the key properties of 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol?
2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol has a molecular weight of 281.46 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol is sourced from PubChem (CID 107764880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).