N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine

C18H19NS — CID 81153617

IUPACN-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1-c1cccc2ccsc12
InChIInChI=1S/C18H19NS/c1-2-11-19-13-15-6-3-4-8-16(15)17-9-5-7-14-10-12-20-18(14)17/h3-10,12,19H,2,11,13H2,1H3
InChIKeyBMKUYMSFULRJSC-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.07
Rot. Bonds5

About N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine

N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine (PubChem CID 81153617) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine
PubChem CID81153617
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC NameN-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1-c1cccc2ccsc12
InChIInChI=1S/C18H19NS/c1-2-11-19-13-15-6-3-4-8-16(15)17-9-5-7-14-10-12-20-18(14)17/h3-10,12,19H,2,11,13H2,1H3
InChIKeyBMKUYMSFULRJSC-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.07
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-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 81128766
N-[[4-(1-benzothiophen-7-yl)-3-methylphenyl]methyl]propan-1-amine
CID 81128623
N-[[2-(2,3-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424188
N-(1-benzothiophen-7-ylmethyl)-1-phenylmethanamine
CID 131228188
N-[[2-(2,4-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 55110548
N-[[3-(1-benzothiophen-7-yl)-4-fluorophenyl]methyl]ethanamine
CID 81154048
N-[[2-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61032764
N-[[2-(2,5-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424612
N-[[2-(4-propylphenyl)phenyl]methyl]propan-1-amine
CID 63424634
N-[(5-naphthalen-1-yl-1,2-oxazol-4-yl)methyl]propan-1-amine
CID 65239480
N-[[2-(4-propan-2-ylphenyl)phenyl]methyl]propan-1-amine
CID 63424719
N-[(2-quinolin-7-ylphenyl)methyl]propan-1-amine
CID 81230157

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine (CID 81153617) is N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1-c1cccc2ccsc12.
What is the InChIKey of N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine?
The InChIKey is BMKUYMSFULRJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-2-11-19-13-15-6-3-4-8-16(15)17-9-5-7-14-10-12-20-18(14)17/h3-10,12,19H,2,11,13H2,1H3.
What are the key properties of N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine?
N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine has a molecular weight of 281.42 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81153617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).