N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline

C15H18BrNOS — CID 115380179

IUPACN-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1sccc1Br
InChIInChI=1S/C15H18BrNOS/c1-3-7-18-14-9-11(2)4-5-13(14)17-10-15-12(16)6-8-19-15/h4-6,8-9,17H,3,7,10H2,1-2H3
InChIKeyAYVOKYGCJORFJZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP5.22
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline

N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline (PubChem CID 115380179) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
PubChem CID115380179
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1sccc1Br
InChIInChI=1S/C15H18BrNOS/c1-3-7-18-14-9-11(2)4-5-13(14)17-10-15-12(16)6-8-19-15/h4-6,8-9,17H,3,7,10H2,1-2H3
InChIKeyAYVOKYGCJORFJZ-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 115380178
2-bromo-N-[(3-bromothiophen-2-yl)methyl]-4-methylaniline
CID 63490139
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 102834473
N-[(4-bromophenyl)methyl]-4-methyl-2-propoxyaniline
CID 63453167
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
CID 66472407
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
CID 115380053
N-[2-[(2-ethoxy-4-methylanilino)methyl]thiophen-3-yl]acetamide
CID 66385169
N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline
CID 115938149
5-[(4-methyl-2-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79612277
N-[(5-ethylfuran-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 62347253
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
CID 60935404

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline (CID 115380179) is N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline is CCCOc1cc(C)ccc1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
The InChIKey is AYVOKYGCJORFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-3-7-18-14-9-11(2)4-5-13(14)17-10-15-12(16)6-8-19-15/h4-6,8-9,17H,3,7,10H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline has a molecular weight of 340.29 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline is sourced from PubChem (CID 115380179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).