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

C12H18BrNOS — CID 82687505

IUPAC2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOCCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H18BrNOS/c1-15-7-3-6-14-10-4-2-5-11-9(10)8-12(13)16-11/h8,10,14H,2-7H2,1H3
InChIKeyCZORPHBAMIISNV-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.51
Rot. Bonds5

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

2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82687505) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82687505
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOCCCNC1CCCc2sc(Br)cc21
InChIInChI=1S/C12H18BrNOS/c1-15-7-3-6-14-10-4-2-5-11-9(10)8-12(13)16-11/h8,10,14H,2-7H2,1H3
InChIKeyCZORPHBAMIISNV-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
CID 82690234
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690126
2-iodo-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686530
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106249730
N-[3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 82012032
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690466
2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114187463
2-bromo-N-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690341
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-cyclopropylpropanamide
CID 82690361
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687043

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82687505) is 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COCCCNC1CCCc2sc(Br)cc21.
What is the InChIKey of 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is CZORPHBAMIISNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-15-7-3-6-14-10-4-2-5-11-9(10)8-12(13)16-11/h8,10,14H,2-7H2,1H3.
What are the key properties of 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 304.25 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82687505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).