3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol

C14H22BrNOS — CID 113261268

IUPAC3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol
SMILESCCC(NCCSCCCO)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNOS/c1-2-14(12-5-3-6-13(15)11-12)16-7-10-18-9-4-8-17/h3,5-6,11,14,16-17H,2,4,7-10H2,1H3
InChIKeyYFKQFPLMPVDUFK-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.61
Rot. Bonds9

About 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol

3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol (PubChem CID 113261268) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol
PubChem CID113261268
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol
SMILESCCC(NCCSCCCO)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNOS/c1-2-14(12-5-3-6-13(15)11-12)16-7-10-18-9-4-8-17/h3,5-6,11,14,16-17H,2,4,7-10H2,1H3
InChIKeyYFKQFPLMPVDUFK-UHFFFAOYSA-N
XLogP3.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.61
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-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
4-[1-[2-(3-hydroxypropylsulfanyl)ethylamino]propyl]phenol
CID 106309497
N-[2-[1-(3-bromophenyl)propylamino]ethyl]-2-methylpropanamide
CID 43767682
1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110
3-[1-(3-bromophenyl)propylamino]-1,1-difluoropropan-2-ol
CID 113262546
1-(3-bromophenyl)-N-[2-(2,2-difluoroethoxy)ethyl]propan-1-amine
CID 103082647
1-[1-(3-bromophenyl)propylamino]-2-methylpropan-2-ol
CID 65103778
1-(3-bromophenyl)-N-(2-ethylsulfinylethyl)propan-1-amine
CID 115718977
1-(3-bromophenyl)-N-[3-(2-methoxyethoxy)propyl]propan-1-amine
CID 43770902
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
N-[1-(3-bromophenyl)propyl]-3-methylbut-2-en-1-amine
CID 106180252

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol (CID 113261268) is 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol is CCC(NCCSCCCO)c1cccc(Br)c1.
What is the InChIKey of 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is YFKQFPLMPVDUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-2-14(12-5-3-6-13(15)11-12)16-7-10-18-9-4-8-17/h3,5-6,11,14,16-17H,2,4,7-10H2,1H3.
What are the key properties of 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol?
3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-bromophenyl)propylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 113261268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).