2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline

C14H16BrNS — CID 82761487

IUPAC2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2cc(C)sc2C)c1
InChIInChI=1S/C14H16BrNS/c1-9-4-5-13(15)14(6-9)16-8-12-7-10(2)17-11(12)3/h4-7,16H,8H2,1-3H3
InChIKeyXVCPGFPMGPBRBR-UHFFFAOYSA-N
MW310.26 g/mol
LogP5.05
Rot. Bonds3

About 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline

2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline (PubChem CID 82761487) has the molecular formula C14H16BrNS and a molecular weight of 310.26 g/mol. Its IUPAC name is 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline.

Molecular Properties

Compound Name2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline
PubChem CID82761487
Molecular FormulaC14H16BrNS
Molecular Weight310.26 g/mol
Exact Mass309.02
IUPAC Name2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline
SMILESCc1ccc(Br)c(NCc2cc(C)sc2C)c1
InChIInChI=1S/C14H16BrNS/c1-9-4-5-13(15)14(6-9)16-8-12-7-10(2)17-11(12)3/h4-7,16H,8H2,1-3H3
InChIKeyXVCPGFPMGPBRBR-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418333
3-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-2-methylaniline
CID 107629769
2-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 82761087
N-[(2,5-dimethylthiophen-3-yl)methyl]-3,5-dimethylaniline
CID 54977763
2-bromo-5-methyl-N-[(4-methylphenyl)methyl]aniline
CID 82760988
2-bromo-N-[(4-bromophenyl)methyl]-5-methylaniline
CID 82762026
2-bromo-N-[(2-methoxyphenyl)methyl]-5-methylaniline
CID 82761234
2,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 55198626
2-[(2-bromo-5-methylanilino)methyl]benzonitrile
CID 103865844
1-N-(2-bromo-5-methylphenyl)-2-methylpropane-1,2-diamine
CID 126984180
2,6-dibromo-4-[(2-bromo-5-methylanilino)methyl]phenol
CID 107741003
2-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-3-methylaniline
CID 114251709

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline?
The IUPAC name of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline (CID 82761487) is 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline.
What is the SMILES notation for 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline?
The canonical SMILES for 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline is Cc1ccc(Br)c(NCc2cc(C)sc2C)c1.
What is the InChIKey of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline?
The InChIKey is XVCPGFPMGPBRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNS/c1-9-4-5-13(15)14(6-9)16-8-12-7-10(2)17-11(12)3/h4-7,16H,8H2,1-3H3.
What are the key properties of 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline?
2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline has a molecular weight of 310.26 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,5-dimethylthiophen-3-yl)methyl]-5-methylaniline is sourced from PubChem (CID 82761487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).