(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol

C14H16BrNOS — CID 78939692

IUPAC(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccs2)c(Br)c1
InChIInChI=1S/C14H16BrNOS/c1-10(17)11-5-6-14(13(15)8-11)16(2)9-12-4-3-7-18-12/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1
InChIKeyPDJJTQCBKGLALM-JTQLQIEISA-N
MW326.26 g/mol
LogP4.20
Rot. Bonds4

About (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol

(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol (PubChem CID 78939692) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
PubChem CID78939692
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(C)Cc2cccs2)c(Br)c1
InChIInChI=1S/C14H16BrNOS/c1-10(17)11-5-6-14(13(15)8-11)16(2)9-12-4-3-7-18-12/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1
InChIKeyPDJJTQCBKGLALM-JTQLQIEISA-N
XLogP4.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 79476608
(1S)-1-[3-bromo-4-[(3-bromophenyl)methyl-methylamino]phenyl]ethanol
CID 78944655
1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
1-[3-bromo-4-[methyl(pyridin-4-ylmethyl)amino]phenyl]ethanol
CID 62908856
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1S)-1-[3-bromo-4-[(2-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78944634

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol (CID 78939692) is (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol is C[C@H](O)c1ccc(N(C)Cc2cccs2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The InChIKey is PDJJTQCBKGLALM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-10(17)11-5-6-14(13(15)8-11)16(2)9-12-4-3-7-18-12/h3-8,10,17H,9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol has a molecular weight of 326.26 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol is sourced from PubChem (CID 78939692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).