N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline

C15H17BrClNOS — CID 63451284

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)c2ccc(Br)s2)cc1Cl
InChIInChI=1S/C15H17BrClNOS/c1-3-8-19-13-5-4-11(9-12(13)17)18-10(2)14-6-7-15(16)20-14/h4-7,9-10,18H,3,8H2,1-2H3
InChIKeyJHDQQFRSUBYHGB-UHFFFAOYSA-N
MW374.73 g/mol
LogP6.13
Rot. Bonds6

About N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline

N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline (PubChem CID 63451284) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
PubChem CID63451284
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
SMILESCCCOc1ccc(NC(C)c2ccc(Br)s2)cc1Cl
InChIInChI=1S/C15H17BrClNOS/c1-3-8-19-13-5-4-11(9-12(13)17)18-10(2)14-6-7-15(16)20-14/h4-7,9-10,18H,3,8H2,1-2H3
InChIKeyJHDQQFRSUBYHGB-UHFFFAOYSA-N
XLogP6.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 56.13
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

3-chloro-N-(1-phenylethyl)-4-propoxyaniline
CID 63451288
N-[1-(5-bromothiophen-2-yl)ethyl]-4-chloro-3-methoxyaniline
CID 107621272
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dichloroaniline
CID 63422945
3-chloro-N-hex-5-en-2-yl-4-propoxyaniline
CID 113437888
3-chloro-N-[1-(oxolan-3-yl)ethyl]-4-propoxyaniline
CID 115917798
4-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-3-methylaniline
CID 63419250
N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 60999617
4,5-dibromo-N-(3-chloro-4-propoxyphenyl)thiophene-2-carboxamide
CID 80534123
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
3,4-dichloro-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 43101196
3-bromo-N-[(1R)-1-naphthalen-1-ylethyl]-4-propoxyaniline
CID 22943804

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline (CID 63451284) is N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline is CCCOc1ccc(NC(C)c2ccc(Br)s2)cc1Cl.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline?
The InChIKey is JHDQQFRSUBYHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-3-8-19-13-5-4-11(9-12(13)17)18-10(2)14-6-7-15(16)20-14/h4-7,9-10,18H,3,8H2,1-2H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline has a molecular weight of 374.73 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline is sourced from PubChem (CID 63451284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).