4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol

C14H23NOS — CID 115217612

IUPAC4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol
SMILESCC(C)Sc1ccc(CNCCCCO)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)17-14-7-5-13(6-8-14)11-15-9-3-4-10-16/h5-8,12,15-16H,3-4,9-11H2,1-2H3
InChIKeyLUZTXXXYZQZTTH-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.05
Rot. Bonds8

About 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol

4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol (PubChem CID 115217612) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol
PubChem CID115217612
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol
SMILESCC(C)Sc1ccc(CNCCCCO)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)17-14-7-5-13(6-8-14)11-15-9-3-4-10-16/h5-8,12,15-16H,3-4,9-11H2,1-2H3
InChIKeyLUZTXXXYZQZTTH-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol
CID 115217611
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
2-methyl-3-[(4-propan-2-ylsulfanylphenyl)methylamino]propanoic acid
CID 115219449
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine
CID 113287353
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol?
The IUPAC name of 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol (CID 115217612) is 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol?
The canonical SMILES for 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol is CC(C)Sc1ccc(CNCCCCO)cc1.
What is the InChIKey of 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol?
The InChIKey is LUZTXXXYZQZTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)17-14-7-5-13(6-8-14)11-15-9-3-4-10-16/h5-8,12,15-16H,3-4,9-11H2,1-2H3.
What are the key properties of 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol?
4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 115217612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).