N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine

C13H16BrNS — CID 81049120

IUPACN-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2ccc(Br)cc2c1C
InChIInChI=1S/C13H16BrNS/c1-3-6-15-8-13-9(2)11-7-10(14)4-5-12(11)16-13/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyNJXVJTWOOQGRPS-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.47
Rot. Bonds4

About N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine

N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine (PubChem CID 81049120) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
PubChem CID81049120
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC NameN-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2ccc(Br)cc2c1C
InChIInChI=1S/C13H16BrNS/c1-3-6-15-8-13-9(2)11-7-10(14)4-5-12(11)16-13/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyNJXVJTWOOQGRPS-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.47
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

N-[(5-methoxy-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 81049277
2-(5-bromo-3-methyl-1-benzothiophen-2-yl)ethanamine
CID 84743109
N-[(5-bromo-2-methylphenyl)methyl]propan-1-amine
CID 65307998
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81048729
N-[(5-tert-butyl-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 81049637
5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene
CID 130914446
N-[[3-(methoxymethyl)-5-propan-2-yl-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378133
N-[[5-(2,5-dibromophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 55187278
2-methylpropyl 3-(5-bromo-3-methyl-1-benzothiophen-2-yl)propanoate
CID 69334261
2,5-dibromo-3-ethyl-1-benzothiophene
CID 131030787
N-[(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methyl]propan-2-amine
CID 81049832
N-[[2-(3-bromophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365306

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine (CID 81049120) is N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine is CCCNCc1sc2ccc(Br)cc2c1C.
What is the InChIKey of N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is NJXVJTWOOQGRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-3-6-15-8-13-9(2)11-7-10(14)4-5-12(11)16-13/h4-5,7,15H,3,6,8H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 298.25 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyl-1-benzothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81049120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).