N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline

C15H18BrNOS — CID 107354355

IUPACN-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C15H18BrNOS/c1-3-8-18-14-6-4-13(5-7-14)17-11(2)15-9-12(16)10-19-15/h4-7,9-11,17H,3,8H2,1-2H3
InChIKeyAQAPOCHWPMHFIA-UHFFFAOYSA-N
MW340.29 g/mol
LogP5.47
Rot. Bonds6

About N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline

N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline (PubChem CID 107354355) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline.

Molecular Properties

Compound NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
PubChem CID107354355
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC NameN-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)c2cc(Br)cs2)cc1
InChIInChI=1S/C15H18BrNOS/c1-3-8-18-14-6-4-13(5-7-14)17-11(2)15-9-12(16)10-19-15/h4-7,9-11,17H,3,8H2,1-2H3
InChIKeyAQAPOCHWPMHFIA-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
N-[1-(4-bromothiophen-2-yl)ethyl]-4-pentylaniline
CID 107353898
4-propoxy-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115922548
ethyl N-[4-[1-(4-bromothiophen-2-yl)ethylamino]phenyl]carbamate
CID 107167756
N-propan-2-yl-4-propoxyaniline
CID 21311809
N-butan-2-yl-4-propoxyaniline
CID 21311789
propan-2-yl 4-[1-(4-bromothiophen-2-yl)ethylamino]benzoate
CID 107354022
N-[1-(4-bromothiophen-2-yl)ethyl]-2-propylaniline
CID 107354041
N-(1,1-difluoropropan-2-yl)-4-propoxyaniline
CID 102869475
3-bromo-4-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 104775825
4-bromo-3-fluoro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 65437836
N-[1-(4-bromothiophen-2-yl)ethyl]-4-fluoro-3-methylaniline
CID 107354369

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline?
The IUPAC name of N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline (CID 107354355) is N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline.
What is the SMILES notation for N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline?
The canonical SMILES for N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline is CCCOc1ccc(NC(C)c2cc(Br)cs2)cc1.
What is the InChIKey of N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline?
The InChIKey is AQAPOCHWPMHFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNOS/c1-3-8-18-14-6-4-13(5-7-14)17-11(2)15-9-12(16)10-19-15/h4-7,9-11,17H,3,8H2,1-2H3.
What are the key properties of N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline?
N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline has a molecular weight of 340.29 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline is sourced from PubChem (CID 107354355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).