2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline

C17H13BrClNS — CID 81269253

IUPAC2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C17H13BrClNS/c18-15-8-6-13(19)10-16(15)20-11-14-7-9-17(21-14)12-4-2-1-3-5-12/h1-10,20H,11H2
InChIKeyYGJFVUXYQXWXOK-UHFFFAOYSA-N
MW378.72 g/mol
LogP6.44
Rot. Bonds4

About 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline

2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline (PubChem CID 81269253) has the molecular formula C17H13BrClNS and a molecular weight of 378.72 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
PubChem CID81269253
Molecular FormulaC17H13BrClNS
Molecular Weight378.72 g/mol
Exact Mass376.96
IUPAC Name2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2ccc(-c3ccccc3)s2)c1
InChIInChI=1S/C17H13BrClNS/c18-15-8-6-13(19)10-16(15)20-11-14-7-9-17(21-14)12-4-2-1-3-5-12/h1-10,20H,11H2
InChIKeyYGJFVUXYQXWXOK-UHFFFAOYSA-N
XLogP6.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.72
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43766545
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43756087
2-fluoro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43772282
2-iodo-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43773459
2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
CID 81269114
3-chloro-4-methyl-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 43757389
2-bromo-5-chloro-N-[(2,3-dichlorophenyl)methyl]aniline
CID 81263519
N'-(7-chloroquinolin-4-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 118729706
3-N-[(5-phenylthiophen-2-yl)methyl]benzene-1,3-diamine
CID 91804343
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
2-methyl-N-[(5-phenylthiophen-2-yl)methyl]propan-2-amine
CID 43434173

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline (CID 81269253) is 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline is Clc1ccc(Br)c(NCc2ccc(-c3ccccc3)s2)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is YGJFVUXYQXWXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNS/c18-15-8-6-13(19)10-16(15)20-11-14-7-9-17(21-14)12-4-2-1-3-5-12/h1-10,20H,11H2.
What are the key properties of 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline?
2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline has a molecular weight of 378.72 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 81269253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).