5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline

C18H16BrNS — CID 63445697

IUPAC5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C18H16BrNS/c1-13-7-8-16(19)10-18(13)20-11-17-9-15(12-21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3
InChIKeyDQKPSPJISJWQIE-UHFFFAOYSA-N
MW358.30 g/mol
LogP6.10
Rot. Bonds4

About 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline

5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline (PubChem CID 63445697) has the molecular formula C18H16BrNS and a molecular weight of 358.30 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
PubChem CID63445697
Molecular FormulaC18H16BrNS
Molecular Weight358.30 g/mol
Exact Mass357.02
IUPAC Name5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(Br)cc1NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C18H16BrNS/c1-13-7-8-16(19)10-18(13)20-11-17-9-15(12-21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3
InChIKeyDQKPSPJISJWQIE-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
The IUPAC name of 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline (CID 63445697) is 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline is Cc1ccc(Br)cc1NCc1cc(-c2ccccc2)cs1.
What is the InChIKey of 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
The InChIKey is DQKPSPJISJWQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNS/c1-13-7-8-16(19)10-18(13)20-11-17-9-15(12-21-17)14-5-3-2-4-6-14/h2-10,12,20H,11H2,1H3.
What are the key properties of 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline?
5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline has a molecular weight of 358.30 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[(4-phenylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 63445697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).