N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline

C16H21BrN2OS — CID 60999617

IUPACN-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline
SMILESCC(Nc1ccc(OCCN(C)C)cc1)c1ccc(Br)s1
InChIInChI=1S/C16H21BrN2OS/c1-12(15-8-9-16(17)21-15)18-13-4-6-14(7-5-13)20-11-10-19(2)3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyLIERXIZRYADRSD-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.62
Rot. Bonds7

About N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline

N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline (PubChem CID 60999617) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline.

Molecular Properties

Compound NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline
PubChem CID60999617
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC NameN-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline
SMILESCC(Nc1ccc(OCCN(C)C)cc1)c1ccc(Br)s1
InChIInChI=1S/C16H21BrN2OS/c1-12(15-8-9-16(17)21-15)18-13-4-6-14(7-5-13)20-11-10-19(2)3/h4-9,12,18H,10-11H2,1-3H3
InChIKeyLIERXIZRYADRSD-UHFFFAOYSA-N
XLogP4.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(dimethylamino)ethoxy]-N-[1-(3-methylthiophen-2-yl)ethyl]aniline
CID 63991282
5-bromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]thiophene-2-carboxamide
CID 60793021
4-[2-(dimethylamino)ethoxy]-N-(2-methylpentan-3-yl)aniline
CID 54863929
N-[1-(4-bromothiophen-2-yl)ethyl]-4-propoxyaniline
CID 107354355
N-[1-(5-bromothiophen-2-yl)ethyl]-3-chloro-4-propoxyaniline
CID 63451284
propan-2-yl 4-[1-(5-bromothiophen-2-yl)ethylamino]benzoate
CID 63427373
2-[4-[1-(5-bromothiophen-2-yl)ethylamino]phenyl]acetamide
CID 54898078
N-[(4-bromophenyl)methyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 60942295
4-N-[4-[2-(dimethylamino)ethoxy]phenyl]-5-methoxypentane-1,4-diamine
CID 103389195
3-[2-(dimethylamino)ethoxy]-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115928826
N-[1-(5-bromothiophen-2-yl)ethyl]-3,5-dichloroaniline
CID 63422945
5-bromo-N-[4-[2-(dimethylamino)ethoxy]phenyl]thiophene-3-carboxamide
CID 60793170

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline?
The IUPAC name of N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline (CID 60999617) is N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline.
What is the SMILES notation for N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline?
The canonical SMILES for N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline is CC(Nc1ccc(OCCN(C)C)cc1)c1ccc(Br)s1.
What is the InChIKey of N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline?
The InChIKey is LIERXIZRYADRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-12(15-8-9-16(17)21-15)18-13-4-6-14(7-5-13)20-11-10-19(2)3/h4-9,12,18H,10-11H2,1-3H3.
What are the key properties of N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline?
N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline has a molecular weight of 369.33 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromothiophen-2-yl)ethyl]-4-[2-(dimethylamino)ethoxy]aniline is sourced from PubChem (CID 60999617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).