N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine

C17H22BrNOS — CID 106042738

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCCc2ccc(Br)s2)cc1
InChIInChI=1S/C17H22BrNOS/c1-13(19-12-11-16-9-10-17(18)21-16)3-4-14-5-7-15(20-2)8-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3
InChIKeyOPGCUNJAZFKQSI-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.67
Rot. Bonds8

About N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine (PubChem CID 106042738) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
PubChem CID106042738
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CCC(C)NCCc2ccc(Br)s2)cc1
InChIInChI=1S/C17H22BrNOS/c1-13(19-12-11-16-9-10-17(18)21-16)3-4-14-5-7-15(20-2)8-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3
InChIKeyOPGCUNJAZFKQSI-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-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

N-[2-(5-bromothiophen-2-yl)ethyl]pentan-2-amine
CID 115712481
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
2-[1-[2-(5-bromothiophen-2-yl)ethylamino]ethyl]-5-methoxyphenol
CID 104581933
2-[4-(5-bromothiophen-2-yl)butan-2-ylamino]ethanol
CID 83980502
N-[2-(4-methoxyphenyl)ethyl]-5-methylhexan-2-amine
CID 43178052
N-[2-(5-chlorothiophen-2-yl)ethyl]-1-(4-methoxyphenyl)propan-2-amine
CID 103779248
N-[4-(4-methoxyphenyl)butan-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 43754790
4-[3-[(5-bromothiophen-2-yl)methylamino]butyl]phenol
CID 43746698
N-[2-(4-methoxyphenyl)ethyl]-1-(5-methylthiophen-2-yl)propan-2-amine
CID 65444462
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butan-2-amine
CID 83188272
N-[2-(5-bromothiophen-2-yl)ethyl]-1-phenylpropan-2-amine
CID 106042494
5-(5-bromothiophen-2-yl)-N-propylpentan-2-amine
CID 64504724

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine (CID 106042738) is N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine is COc1ccc(CCC(C)NCCc2ccc(Br)s2)cc1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine?
The InChIKey is OPGCUNJAZFKQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-13(19-12-11-16-9-10-17(18)21-16)3-4-14-5-7-15(20-2)8-6-14/h5-10,13,19H,3-4,11-12H2,1-2H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine has a molecular weight of 368.34 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-4-(4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 106042738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).