N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline

C14H16BrNOS — CID 43693708

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
SMILESCCCOc1cccc(NCc2ccc(Br)s2)c1
InChIInChI=1S/C14H16BrNOS/c1-2-8-17-12-5-3-4-11(9-12)16-10-13-6-7-14(15)18-13/h3-7,9,16H,2,8,10H2,1H3
InChIKeyQYUJATQFKFZWGI-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.91
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline

N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline (PubChem CID 43693708) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
PubChem CID43693708
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
SMILESCCCOc1cccc(NCc2ccc(Br)s2)c1
InChIInChI=1S/C14H16BrNOS/c1-2-8-17-12-5-3-4-11(9-12)16-10-13-6-7-14(15)18-13/h3-7,9,16H,2,8,10H2,1H3
InChIKeyQYUJATQFKFZWGI-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
N-[(5-ethylthiophen-2-yl)methyl]-3-propoxyaniline
CID 62345185
3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
CID 80735575
5-[(3-propoxyanilino)methyl]thiophene-2-carbonitrile
CID 115675673
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 54864777
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 102834449
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
N-(furan-3-ylmethyl)-3-propoxyaniline
CID 63204676
5-[(3-propoxyanilino)methyl]thiophene-3-carboxamide
CID 79614000
3-heptoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54802344

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline (CID 43693708) is N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline is CCCOc1cccc(NCc2ccc(Br)s2)c1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline?
The InChIKey is QYUJATQFKFZWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-2-8-17-12-5-3-4-11(9-12)16-10-13-6-7-14(15)18-13/h3-7,9,16H,2,8,10H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline?
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline has a molecular weight of 326.26 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline is sourced from PubChem (CID 43693708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).