N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine

C17H21BrClNS — CID 107987595

IUPACN-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)C)s1)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H21BrClNS/c1-5-20-16(12-7-6-11(19)10-13(12)18)14-8-9-15(21-14)17(2,3)4/h6-10,16,20H,5H2,1-4H3
InChIKeyAVXTWOFYAFKPLS-UHFFFAOYSA-N
MW386.79 g/mol
LogP6.16
Rot. Bonds4

About N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine

N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine (PubChem CID 107987595) has the molecular formula C17H21BrClNS and a molecular weight of 386.79 g/mol. Its IUPAC name is N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
PubChem CID107987595
Molecular FormulaC17H21BrClNS
Molecular Weight386.79 g/mol
Exact Mass385.03
IUPAC NameN-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(C(C)(C)C)s1)c1ccc(Cl)cc1Br
InChIInChI=1S/C17H21BrClNS/c1-5-20-16(12-7-6-11(19)10-13(12)18)14-8-9-15(21-14)17(2,3)4/h6-10,16,20H,5H2,1-4H3
InChIKeyAVXTWOFYAFKPLS-UHFFFAOYSA-N
XLogP6.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.79
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-tert-butylthiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107950847
N-[(5-tert-butylthiophen-2-yl)-(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106861143
N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine
CID 107961243
N-[(2-bromo-4-chlorophenyl)-(3,5-difluorophenyl)methyl]ethanamine
CID 107992938
N-[(4-chloro-2-fluorophenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 43492027
N-[(2-bromo-4-chlorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 114024435
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 107993609
N-[(2-bromo-4-chlorophenyl)-(4-propylphenyl)methyl]ethanamine
CID 107987414
N-[(2,4-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 107950513
1-(2-bromo-4-chlorophenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 114024428
1-(2-bromo-4-chlorophenyl)-N-ethylpropan-1-amine
CID 107991741
1-(2-bromo-4-chlorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 107994549

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine (CID 107987595) is N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine is CCNC(c1ccc(C(C)(C)C)s1)c1ccc(Cl)cc1Br.
What is the InChIKey of N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine?
The InChIKey is AVXTWOFYAFKPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNS/c1-5-20-16(12-7-6-11(19)10-13(12)18)14-8-9-15(21-14)17(2,3)4/h6-10,16,20H,5H2,1-4H3.
What are the key properties of N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine?
N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine has a molecular weight of 386.79 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-chlorophenyl)-(5-tert-butylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107987595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).