2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C14H20BrNOS — CID 82689953

IUPAC2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCC1CCCOC1
InChIInChI=1S/C14H20BrNOS/c15-14-7-11-12(4-1-5-13(11)18-14)16-8-10-3-2-6-17-9-10/h7,10,12,16H,1-6,8-9H2
InChIKeyPBUXHHLZKYEGLS-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.90
Rot. Bonds3

About 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82689953) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82689953
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCC1CCCOC1
InChIInChI=1S/C14H20BrNOS/c15-14-7-11-12(4-1-5-13(11)18-14)16-8-10-3-2-6-17-9-10/h7,10,12,16H,1-6,8-9H2
InChIKeyPBUXHHLZKYEGLS-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-bromo-N-(oxan-3-ylmethyl)-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

2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689885
2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690341
2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011609
N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842320
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol
CID 106099982
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
CID 82690234
1-methyl-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 54907070
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690126
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-cyclopropylpropanamide
CID 82690361
2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106369854

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82689953) is 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCC1CCCOC1.
What is the InChIKey of 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is PBUXHHLZKYEGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c15-14-7-11-12(4-1-5-13(11)18-14)16-8-10-3-2-6-17-9-10/h7,10,12,16H,1-6,8-9H2.
What are the key properties of 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 330.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82689953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).