N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine

C19H21NS — CID 81128623

IUPACN-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cccc3ccsc23)c(C)c1
InChIInChI=1S/C19H21NS/c1-3-10-20-13-15-7-8-17(14(2)12-15)18-6-4-5-16-9-11-21-19(16)18/h4-9,11-12,20H,3,10,13H2,1-2H3
InChIKeyBFZFZVCRQQPLAS-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.38
Rot. Bonds5

About N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine

N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine (PubChem CID 81128623) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine
PubChem CID81128623
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC NameN-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cccc3ccsc23)c(C)c1
InChIInChI=1S/C19H21NS/c1-3-10-20-13-15-7-8-17(14(2)12-15)18-6-4-5-16-9-11-21-19(16)18/h4-9,11-12,20H,3,10,13H2,1-2H3
InChIKeyBFZFZVCRQQPLAS-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.38
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-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine
CID 81153617
N-[[3-(1-benzothiophen-7-yl)-4-fluorophenyl]methyl]ethanamine
CID 81154048
4-(1-benzothiophen-7-yl)-3-methylphenol
CID 83131287
N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 81128766
7-(5-fluoro-2-methylphenyl)-1-benzothiophene
CID 141220545
N-[[4-fluoro-3-(3-methylthiophen-2-yl)phenyl]methyl]propan-1-amine
CID 79991631
N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine
CID 66479253
N-[[3-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61034428
N-[[3-(2,3-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 63424448
N-[[3-(2-fluoro-3-methoxyphenyl)-4-methylphenyl]methyl]propan-1-amine
CID 105409446
N-[(4-imidazo[1,2-a]pyridin-5-yl-3-methylphenyl)methyl]propan-1-amine
CID 102626379
N-[[4-(2,3-dichlorophenyl)-3-methylphenyl]methyl]ethanamine
CID 66479018

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine (CID 81128623) is N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2cccc3ccsc23)c(C)c1.
What is the InChIKey of N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine?
The InChIKey is BFZFZVCRQQPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-3-10-20-13-15-7-8-17(14(2)12-15)18-6-4-5-16-9-11-21-19(16)18/h4-9,11-12,20H,3,10,13H2,1-2H3.
What are the key properties of N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine?
N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine has a molecular weight of 295.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 81128623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).