3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol

C13H20ClNOS — CID 114064990

IUPAC3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCCNCc1ccc(SCCCO)cc1Cl
InChIInChI=1S/C13H20ClNOS/c1-2-6-15-10-11-4-5-12(9-13(11)14)17-8-3-7-16/h4-5,9,15-16H,2-3,6-8,10H2,1H3
InChIKeySUQPTGAETOTZNY-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.31
Rot. Bonds8

About 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol

3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol (PubChem CID 114064990) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
PubChem CID114064990
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC Name3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
SMILESCCCNCc1ccc(SCCCO)cc1Cl
InChIInChI=1S/C13H20ClNOS/c1-2-6-15-10-11-4-5-12(9-13(11)14)17-8-3-7-16/h4-5,9,15-16H,2-3,6-8,10H2,1H3
InChIKeySUQPTGAETOTZNY-UHFFFAOYSA-N
XLogP3.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.31
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-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
CID 117033419
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
4-butylsulfanyl-2-chlorophenol
CID 102249148
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylacetamide
CID 114234761
N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
2-[3-chloro-4-(hydroxymethyl)phenyl]sulfanyl-N-propylacetamide
CID 114234815
2-chloro-4-(6-hydroxyhexylsulfanyl)phenol
CID 19745479
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol (CID 114064990) is 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol is CCCNCc1ccc(SCCCO)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
The InChIKey is SUQPTGAETOTZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-2-6-15-10-11-4-5-12(9-13(11)14)17-8-3-7-16/h4-5,9,15-16H,2-3,6-8,10H2,1H3.
What are the key properties of 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol?
3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol has a molecular weight of 273.83 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 114064990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).