1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol

C14H22BrNOS — CID 114238120

IUPAC1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol
SMILESCSCCCN(C)CCC(O)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNOS/c1-16(8-4-10-18-2)9-7-14(17)12-5-3-6-13(15)11-12/h3,5-6,11,14,17H,4,7-10H2,1-2H3
InChIKeyGPCPYKYHXLCHHA-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.56
Rot. Bonds8

About 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol

1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol (PubChem CID 114238120) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol
PubChem CID114238120
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol
SMILESCSCCCN(C)CCC(O)c1cccc(Br)c1
InChIInChI=1S/C14H22BrNOS/c1-16(8-4-10-18-2)9-7-14(17)12-5-3-6-13(15)11-12/h3,5-6,11,14,17H,4,7-10H2,1-2H3
InChIKeyGPCPYKYHXLCHHA-UHFFFAOYSA-N
XLogP3.56
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(2-methylsulfanylethyl)amino]-1-(3-methylphenyl)propan-1-ol
CID 112665072
1-(3-bromophenyl)-3-[methyl(2-phenylethyl)amino]propan-1-ol
CID 65486726
1-(3-bromophenyl)-3-[methyl(2-propan-2-yloxyethyl)amino]propan-1-ol
CID 81074618
1-(3-bromophenyl)-3-[(4-bromophenyl)methyl-methylamino]propan-1-ol
CID 63489449
1-(3-bromophenyl)-3-[cyclohexylmethyl(methyl)amino]propan-1-ol
CID 62618495
1-(3-bromophenyl)-3-[methyl(pentan-2-yl)amino]propan-1-ol
CID 55099187
1-(3-bromophenyl)butan-1-ol
CID 18417756
1-(3-bromophenyl)-3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propan-1-ol
CID 63234218
1-(3-bromophenyl)-3-[methyl-(2-methylcyclohexyl)amino]propan-1-ol
CID 62617811
1-(3-bromophenyl)-4-methylpentan-1-ol
CID 62608745
3-[bis(2-methoxyethyl)amino]-1-(3-bromophenyl)propan-1-ol
CID 62618326
3-[methyl(pentyl)amino]-1-(3-methylphenyl)propan-1-ol
CID 62624007

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol?
The IUPAC name of 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol (CID 114238120) is 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol.
What is the SMILES notation for 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol?
The canonical SMILES for 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol is CSCCCN(C)CCC(O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol?
The InChIKey is GPCPYKYHXLCHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-16(8-4-10-18-2)9-7-14(17)12-5-3-6-13(15)11-12/h3,5-6,11,14,17H,4,7-10H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol?
1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[methyl(3-methylsulfanylpropyl)amino]propan-1-ol is sourced from PubChem (CID 114238120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).