N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline

C16H20BrNOS — CID 102834473

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1cc(Br)c(C)s1
InChIInChI=1S/C16H20BrNOS/c1-4-7-19-16-8-11(2)5-6-15(16)18-10-13-9-14(17)12(3)20-13/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyGTXKWROJLJPONS-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.53
Rot. Bonds6

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline (PubChem CID 102834473) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
PubChem CID102834473
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1cc(Br)c(C)s1
InChIInChI=1S/C16H20BrNOS/c1-4-7-19-16-8-11(2)5-6-15(16)18-10-13-9-14(17)12(3)20-13/h5-6,8-9,18H,4,7,10H2,1-3H3
InChIKeyGTXKWROJLJPONS-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 102834467
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
N-[(4-bromophenyl)methyl]-4-methyl-2-propoxyaniline
CID 63453167
N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
CID 66472407
methyl 2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 102831978
N-[(5-ethylfuran-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 62347253
N-(furan-2-ylmethyl)-4-methyl-2-propoxyaniline
CID 54864634
N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline
CID 115938149
5-[(4-methyl-2-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79612277
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,5-diethoxyaniline
CID 102830232
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-propoxyaniline
CID 54864670
N-[(2-ethylpyrazol-3-yl)methyl]-4-methyl-2-propoxyaniline
CID 115762790

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline (CID 102834473) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline is CCCOc1cc(C)ccc1NCc1cc(Br)c(C)s1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
The InChIKey is GTXKWROJLJPONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-4-7-19-16-8-11(2)5-6-15(16)18-10-13-9-14(17)12(3)20-13/h5-6,8-9,18H,4,7,10H2,1-3H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline has a molecular weight of 354.31 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline is sourced from PubChem (CID 102834473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).