N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine

C16H20BrNOS — CID 43734036

IUPACN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NC(C)c1ccc(OC)c(Br)c1)c1cccs1
InChIInChI=1S/C16H20BrNOS/c1-4-14(16-6-5-9-20-16)18-11(2)12-7-8-15(19-3)13(17)10-12/h5-11,14,18H,4H2,1-3H3
InChIKeyXGEHRASSLBHJRO-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.32
Rot. Bonds6

About N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine

N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine (PubChem CID 43734036) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
PubChem CID43734036
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
SMILESCCC(NC(C)c1ccc(OC)c(Br)c1)c1cccs1
InChIInChI=1S/C16H20BrNOS/c1-4-14(16-6-5-9-20-16)18-11(2)12-7-8-15(19-3)13(17)10-12/h5-11,14,18H,4H2,1-3H3
InChIKeyXGEHRASSLBHJRO-UHFFFAOYSA-N
XLogP5.32
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 ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
N-[1-(3-bromophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43673198
1-(3-bromo-4-methoxyphenyl)-N-[1-(3-bromothiophen-2-yl)ethyl]ethanamine
CID 43788874
(2R)-2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103788667
1-(3-bromo-4-methoxyphenyl)-N-[1-(4-bromothiophen-2-yl)ethyl]ethanamine
CID 107354175
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 81366139
(R)-(3-bromo-4-methoxyphenyl)-thiophen-2-ylmethanamine;hydrochloride
CID 171225500
N-[1-(3-bromo-4-methoxyphenyl)ethyl]pentan-2-amine
CID 43734058
(1R)-N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-(4-bromophenyl)ethanamine
CID 81355700
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-methylpentan-2-amine
CID 43734064
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2,6-dimethylheptan-4-amine
CID 43734033

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine (CID 43734036) is N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine is CCC(NC(C)c1ccc(OC)c(Br)c1)c1cccs1.
What is the InChIKey of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine?
The InChIKey is XGEHRASSLBHJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-4-14(16-6-5-9-20-16)18-11(2)12-7-8-15(19-3)13(17)10-12/h5-11,14,18H,4H2,1-3H3.
What are the key properties of N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine?
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine has a molecular weight of 354.31 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-methoxyphenyl)ethyl]-1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 43734036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).