4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol

C14H23NOS — CID 66347276

IUPAC4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
SMILESCCCNCc1cccc(SCCCCO)c1
InChIInChI=1S/C14H23NOS/c1-2-8-15-12-13-6-5-7-14(11-13)17-10-4-3-9-16/h5-7,11,15-16H,2-4,8-10,12H2,1H3
InChIKeyRTQIUTQJZWHSJA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.05
Rot. Bonds9

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

4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol (PubChem CID 66347276) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
PubChem CID66347276
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
SMILESCCCNCc1cccc(SCCCCO)c1
InChIInChI=1S/C14H23NOS/c1-2-8-15-12-13-6-5-7-14(11-13)17-10-4-3-9-16/h5-7,11,15-16H,2-4,8-10,12H2,1H3
InChIKeyRTQIUTQJZWHSJA-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
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

N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
5-[3-(ethylaminomethyl)phenyl]sulfanylpentan-1-ol
CID 66348613
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348247
5-[3-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62227082
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
(3-pentylsulfanylphenyl)methanol
CID 66347769
2-methoxy-N-[[3-(3-methoxypropylsulfanyl)phenyl]methyl]ethanamine
CID 66348144

Frequently Asked Questions

What is the IUPAC name of 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol?
The IUPAC name of 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol (CID 66347276) is 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol?
The canonical SMILES for 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol is CCCNCc1cccc(SCCCCO)c1.
What is the InChIKey of 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol?
The InChIKey is RTQIUTQJZWHSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-2-8-15-12-13-6-5-7-14(11-13)17-10-4-3-9-16/h5-7,11,15-16H,2-4,8-10,12H2,1H3.
What are the key properties of 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol?
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 66347276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).