N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine

C16H22BrNS — CID 114378235

IUPACN-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2c(Br)cccc2c1CC(C)C
InChIInChI=1S/C16H22BrNS/c1-4-8-18-10-15-13(9-11(2)3)12-6-5-7-14(17)16(12)19-15/h5-7,11,18H,4,8-10H2,1-3H3
InChIKeyAYMDWDDZGJOUFY-UHFFFAOYSA-N
MW340.33 g/mol
LogP5.36
Rot. Bonds6

About N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine

N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (PubChem CID 114378235) has the molecular formula C16H22BrNS and a molecular weight of 340.33 g/mol. Its IUPAC name is N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
PubChem CID114378235
Molecular FormulaC16H22BrNS
Molecular Weight340.33 g/mol
Exact Mass339.07
IUPAC NameN-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1sc2c(Br)cccc2c1CC(C)C
InChIInChI=1S/C16H22BrNS/c1-4-8-18-10-15-13(9-11(2)3)12-6-5-7-14(17)16(12)19-15/h5-7,11,18H,4,8-10H2,1-3H3
InChIKeyAYMDWDDZGJOUFY-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 55.36
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-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378246
N-[[7-methoxy-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378380
N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
CID 114378219
N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 114378379
1-[7-fluoro-3-(2-methylpropyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114378104
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318
N-[(3-cyclopropyl-7-fluoro-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 114378106
2-N-[(2-bromo-6-fluorophenyl)methyl]-1-N-propylpropane-1,2-diamine
CID 114559167
N-[[2-(3-bromophenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 114365306
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114377531

Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine (CID 114378235) is N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is CCCNCc1sc2c(Br)cccc2c1CC(C)C.
What is the InChIKey of N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
The InChIKey is AYMDWDDZGJOUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNS/c1-4-8-18-10-15-13(9-11(2)3)12-6-5-7-14(17)16(12)19-15/h5-7,11,18H,4,8-10H2,1-3H3.
What are the key properties of N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine?
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine has a molecular weight of 340.33 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114378235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).