3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol

C14H22BrNOS — CID 82970081

IUPAC3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
SMILESCCCNC(C)c1cc(Br)ccc1SCCCO
InChIInChI=1S/C14H22BrNOS/c1-3-7-16-11(2)13-10-12(15)5-6-14(13)18-9-4-8-17/h5-6,10-11,16-17H,3-4,7-9H2,1-2H3
InChIKeyAWLXMPLNHPPWBL-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.98
Rot. Bonds8

About 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol

3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol (PubChem CID 82970081) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
PubChem CID82970081
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
SMILESCCCNC(C)c1cc(Br)ccc1SCCCO
InChIInChI=1S/C14H22BrNOS/c1-3-7-16-11(2)13-10-12(15)5-6-14(13)18-9-4-8-17/h5-6,10-11,16-17H,3-4,7-9H2,1-2H3
InChIKeyAWLXMPLNHPPWBL-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.98
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-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750763
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925
1-(5-bromo-2-butylsulfanylphenyl)ethanamine
CID 82969612
5-bromo-2-[1-(propylamino)ethyl]phenol
CID 82976016
N-[1-[5-bromo-2-(oxolan-2-ylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 106494741
N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82976192
N-[1-(4-bromo-2-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 82970060
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
3-[2-[1-(propylamino)propyl]phenyl]sulfanylpropan-1-ol
CID 112678712
2-[5-bromo-N-propan-2-yl-2-[1-(propylamino)ethyl]anilino]ethanol
CID 82968704
4-bromo-N-ethyl-N-methyl-2-[1-(propylamino)ethyl]aniline
CID 82971405

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol (CID 82970081) is 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol is CCCNC(C)c1cc(Br)ccc1SCCCO.
What is the InChIKey of 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is AWLXMPLNHPPWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-3-7-16-11(2)13-10-12(15)5-6-14(13)18-9-4-8-17/h5-6,10-11,16-17H,3-4,7-9H2,1-2H3.
What are the key properties of 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol?
3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 82970081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).