(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol

C14H15BrClNOS — CID 63371224

IUPAC(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N(C)Cc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H15BrClNOS/c1-9(18)11-3-4-13(12(16)6-11)17(2)7-10-5-14(15)19-8-10/h3-6,8-9,18H,7H2,1-2H3/t9-/m1/s1
InChIKeyHPZPUPIDFGRYFJ-SECBINFHSA-N
MW360.70 g/mol
LogP4.85
Rot. Bonds4

About (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol

(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol (PubChem CID 63371224) has the molecular formula C14H15BrClNOS and a molecular weight of 360.70 g/mol. Its IUPAC name is (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
PubChem CID63371224
Molecular FormulaC14H15BrClNOS
Molecular Weight360.70 g/mol
Exact Mass358.97
IUPAC Name(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
SMILESC[C@@H](O)c1ccc(N(C)Cc2csc(Br)c2)c(Cl)c1
InChIInChI=1S/C14H15BrClNOS/c1-9(18)11-3-4-13(12(16)6-11)17(2)7-10-5-14(15)19-8-10/h3-6,8-9,18H,7H2,1-2H3/t9-/m1/s1
InChIKeyHPZPUPIDFGRYFJ-SECBINFHSA-N
XLogP4.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.70
LogP ≤ 54.85
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

1-[3-bromo-4-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]ethanol
CID 55130341
1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 62909049
(1R)-1-[3-chloro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 63371054
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
(1S)-1-[3-chloro-4-[(3-chlorophenyl)methyl-methylamino]phenyl]ethanol
CID 78939961
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
1-[3-chloro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]phenyl]ethanol
CID 62907848
(1R)-1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]propan-1-ol
CID 103959914
(1S)-1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-pyridinyl]ethanol
CID 83131703
(1R)-1-[5-[(5-bromothiophen-3-yl)methyl-methylamino]-2-pyridinyl]ethanol
CID 83131878
2-(2-aminopropyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 114861417
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol (CID 63371224) is (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol is C[C@@H](O)c1ccc(N(C)Cc2csc(Br)c2)c(Cl)c1.
What is the InChIKey of (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol?
The InChIKey is HPZPUPIDFGRYFJ-SECBINFHSA-N. The full InChI is InChI=1S/C14H15BrClNOS/c1-9(18)11-3-4-13(12(16)6-11)17(2)7-10-5-14(15)19-8-10/h3-6,8-9,18H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol?
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol has a molecular weight of 360.70 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol is sourced from PubChem (CID 63371224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).