4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol

C18H31NOS — CID 107756327

IUPAC4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)CCSCCC(CO)(NC(C)C)c1ccccc1
InChIInChI=1S/C18H31NOS/c1-15(2)10-12-21-13-11-18(14-20,19-16(3)4)17-8-6-5-7-9-17/h5-9,15-16,19-20H,10-14H2,1-4H3
InChIKeyATRUNPAWKVGRAK-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.04
Rot. Bonds10

About 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol

4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol (PubChem CID 107756327) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
PubChem CID107756327
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)CCSCCC(CO)(NC(C)C)c1ccccc1
InChIInChI=1S/C18H31NOS/c1-15(2)10-12-21-13-11-18(14-20,19-16(3)4)17-8-6-5-7-9-17/h5-9,15-16,19-20H,10-14H2,1-4H3
InChIKeyATRUNPAWKVGRAK-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.04
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

2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
CID 107764880
4-ethoxy-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 116694277
3-[methyl(2-methylpropyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64798698
4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
CID 116696144
4-cyclopentyloxy-2-phenyl-2-(propan-2-ylamino)butan-1-ol
CID 116694241
3-methoxy-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64804504
4-ethylsulfanyl-2-(methylamino)-2-phenylbutan-1-ol
CID 116695709
3-butan-2-ylsulfanyl-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64820845
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
3-[2,2-dimethylpropyl(methyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64826976
3-[butan-2-yl(methyl)amino]-2-phenyl-2-(propan-2-ylamino)propan-1-ol
CID 64798274
2-(methylamino)-4-(3-methylbutoxy)-2-phenylbutan-1-ol
CID 116695468

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol (CID 107756327) is 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol is CC(C)CCSCCC(CO)(NC(C)C)c1ccccc1.
What is the InChIKey of 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is ATRUNPAWKVGRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-15(2)10-12-21-13-11-18(14-20,19-16(3)4)17-8-6-5-7-9-17/h5-9,15-16,19-20H,10-14H2,1-4H3.
What are the key properties of 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol?
4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 309.52 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutylsulfanyl)-2-phenyl-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 107756327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).