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

C14H20BrNOS — CID 82690341

IUPAC2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCC1CCOCC1
InChIInChI=1S/C14H20BrNOS/c15-14-8-11-12(2-1-3-13(11)18-14)16-9-10-4-6-17-7-5-10/h8,10,12,16H,1-7,9H2
InChIKeyWJJKUPAUSLOZDC-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.90
Rot. Bonds3

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

2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690341) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690341
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCC1CCOCC1
InChIInChI=1S/C14H20BrNOS/c15-14-8-11-12(2-1-3-13(11)18-14)16-9-10-4-6-17-7-5-10/h8,10,12,16H,1-7,9H2
InChIKeyWJJKUPAUSLOZDC-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

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Related Compounds

2-bromo-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689953
2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107411876
2-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011609
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
2-chloro-N-(oxan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689885
3-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]oxolan-3-ol
CID 106099982
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
N-(oxolan-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842320
2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106369854
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol
CID 114153790
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690341) is 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCC1CCOCC1.
What is the InChIKey of 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is WJJKUPAUSLOZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c15-14-8-11-12(2-1-3-13(11)18-14)16-9-10-4-6-17-7-5-10/h8,10,12,16H,1-7,9H2.
What are the key properties of 2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(oxan-4-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-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).