2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol

C15H18BrNOS — CID 102835691

IUPAC2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
SMILESCc1sc(CNC(CO)Cc2ccccc2)cc1Br
InChIInChI=1S/C15H18BrNOS/c1-11-15(16)8-14(19-11)9-17-13(10-18)7-12-5-3-2-4-6-12/h2-6,8,13,17-18H,7,9-10H2,1H3
InChIKeyJQORJTPSFPKEHL-UHFFFAOYSA-N
MW340.29 g/mol
LogP3.51
Rot. Bonds6

About 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol

2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol (PubChem CID 102835691) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
PubChem CID102835691
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC Name2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol
SMILESCc1sc(CNC(CO)Cc2ccccc2)cc1Br
InChIInChI=1S/C15H18BrNOS/c1-11-15(16)8-14(19-11)9-17-13(10-18)7-12-5-3-2-4-6-12/h2-6,8,13,17-18H,7,9-10H2,1H3
InChIKeyJQORJTPSFPKEHL-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromo-4-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 104922947
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
2-[(2,5-dimethylthiophen-3-yl)methylamino]-3-phenylpropan-1-ol
CID 55167666
2-[(5-chlorothiophen-2-yl)methylamino]-3-phenylpropan-1-ol
CID 63260764
2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 81002992
(2S)-2-[(4-bromo-3-fluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610133
(2S)-2-[(2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610215
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 102610247
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-phenylpropan-1-ol
CID 63260892
(2S)-2-[(5-fluoro-2-methylphenyl)methylamino]-3-phenylpropan-1-ol
CID 102610067
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 102610113
2-[(2-bromo-5-methoxyphenyl)methylamino]-3-phenylpropan-1-ol
CID 65323842

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol?
The IUPAC name of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol (CID 102835691) is 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol is Cc1sc(CNC(CO)Cc2ccccc2)cc1Br.
What is the InChIKey of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol?
The InChIKey is JQORJTPSFPKEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-11-15(16)8-14(19-11)9-17-13(10-18)7-12-5-3-2-4-6-12/h2-6,8,13,17-18H,7,9-10H2,1H3.
What are the key properties of 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol?
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol has a molecular weight of 340.29 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 102835691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).