4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol

C13H21NOS — CID 115217611

IUPAC4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol
SMILESCCSc1ccc(CNCCCCO)cc1
InChIInChI=1S/C13H21NOS/c1-2-16-13-7-5-12(6-8-13)11-14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyRPQHKAVYPSAKSY-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.66
Rot. Bonds8

About 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol

4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol (PubChem CID 115217611) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol
PubChem CID115217611
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol
SMILESCCSc1ccc(CNCCCCO)cc1
InChIInChI=1S/C13H21NOS/c1-2-16-13-7-5-12(6-8-13)11-14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3
InChIKeyRPQHKAVYPSAKSY-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.66
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-propan-2-ylsulfanylphenyl)methylamino]butan-1-ol
CID 115217612
4-[(4-nonylphenyl)methylamino]butan-1-ol
CID 70951495
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
2-[[(4-ethylsulfanylphenyl)methylamino]methyl]-3-methylbutan-1-ol
CID 115252075
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
[4-[(nonylamino)methyl]phenyl]methanol
CID 107230873
3-[(4-ethoxyphenyl)methylamino]propan-1-ol
CID 7991761
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
N'-[(4-ethylsulfanylphenyl)methyl]-2-methylpropane-1,3-diamine
CID 115198540
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol?
The IUPAC name of 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol (CID 115217611) is 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol?
The canonical SMILES for 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol is CCSc1ccc(CNCCCCO)cc1.
What is the InChIKey of 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol?
The InChIKey is RPQHKAVYPSAKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-16-13-7-5-12(6-8-13)11-14-9-3-4-10-15/h5-8,14-15H,2-4,9-11H2,1H3.
What are the key properties of 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol?
4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol has a molecular weight of 239.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfanylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 115217611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).