3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

C12H14BrNS — CID 117194851

IUPAC3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCc1csc2cccc(Br)c12
InChIInChI=1S/C12H14BrNS/c1-14-7-3-4-9-8-15-11-6-2-5-10(13)12(9)11/h2,5-6,8,14H,3-4,7H2,1H3
InChIKeyCUZWDYUREXJBKV-UHFFFAOYSA-N
MW284.22 g/mol
LogP3.82
Rot. Bonds4

About 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine

3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (PubChem CID 117194851) has the molecular formula C12H14BrNS and a molecular weight of 284.22 g/mol. Its IUPAC name is 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
PubChem CID117194851
Molecular FormulaC12H14BrNS
Molecular Weight284.22 g/mol
Exact Mass283.00
IUPAC Name3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
SMILESCNCCCc1csc2cccc(Br)c12
InChIInChI=1S/C12H14BrNS/c1-14-7-3-4-9-8-15-11-6-2-5-10(13)12(9)11/h2,5-6,8,14H,3-4,7H2,1H3
InChIKeyCUZWDYUREXJBKV-UHFFFAOYSA-N
XLogP3.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-1-benzothiophen-3-yl)propan-1-amine
CID 117119292
4-bromo-3-(fluoromethyl)-1-benzothiophene
CID 84704838
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
CID 84737080
3-bromo-2-[3-(methylamino)propyl]phenol
CID 84737240
3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine
CID 117197482
2-(2-bromophenyl)-N-methylethanamine
CID 11964124
4-bromo-3-iodo-1-benzothiophene
CID 102452522
[3-(methylaminomethyl)-1-benzothiophen-4-yl]methanamine
CID 117170768
3-(4-chloro-1-benzothiophen-3-yl)propan-1-amine
CID 117119291
N,2-dimethyl-6-[3-(methylamino)propyl]aniline
CID 143047575
4-(1-benzothiophen-3-yl)-N-[3-(methylamino)propyl]butanamide;hydrochloride
CID 119433107
3-(4-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 62530823

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine (CID 117194851) is 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is CNCCCc1csc2cccc(Br)c12.
What is the InChIKey of 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
The InChIKey is CUZWDYUREXJBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNS/c1-14-7-3-4-9-8-15-11-6-2-5-10(13)12(9)11/h2,5-6,8,14H,3-4,7H2,1H3.
What are the key properties of 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine?
3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine has a molecular weight of 284.22 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117194851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).