N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C16H18BrNOS — CID 62840429

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(Br)cc1CNC1CCCc2sccc21
InChIInChI=1S/C16H18BrNOS/c1-19-15-6-5-12(17)9-11(15)10-18-14-3-2-4-16-13(14)7-8-20-16/h5-9,14,18H,2-4,10H2,1H3
InChIKeyADVQBVRNXAJJEP-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.69
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62840429) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62840429
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(Br)cc1CNC1CCCc2sccc21
InChIInChI=1S/C16H18BrNOS/c1-19-15-6-5-12(17)9-11(15)10-18-14-3-2-4-16-13(14)7-8-20-16/h5-9,14,18H,2-4,10H2,1H3
InChIKeyADVQBVRNXAJJEP-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-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-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 119165124
2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105110160
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43324022
4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
CID 62842347
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
3-[(5-bromo-2-methoxyphenyl)methylamino]piperidin-2-one
CID 62094837
(3S)-3-[(5-bromo-2-methoxyphenyl)methylamino]azepan-2-one
CID 93263397
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
N-(5-chloro-2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842452

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62840429) is N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc(Br)cc1CNC1CCCc2sccc21.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is ADVQBVRNXAJJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-19-15-6-5-12(17)9-11(15)10-18-14-3-2-4-16-13(14)7-8-20-16/h5-9,14,18H,2-4,10H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 352.30 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62840429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).