N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine

C16H23NOS — CID 114378379

IUPACN-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2c(OC)cccc2c1CCC
InChIInChI=1S/C16H23NOS/c1-4-7-12-13-8-6-9-14(18-3)16(13)19-15(12)11-17-10-5-2/h6,8-9,17H,4-5,7,10-11H2,1-3H3
InChIKeyRNCHVIRPXNRAOE-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.36
Rot. Bonds7

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

N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine (PubChem CID 114378379) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine
PubChem CID114378379
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNCc1sc2c(OC)cccc2c1CCC
InChIInChI=1S/C16H23NOS/c1-4-7-12-13-8-6-9-14(18-3)16(13)19-15(12)11-17-10-5-2/h6,8-9,17H,4-5,7,10-11H2,1-3H3
InChIKeyRNCHVIRPXNRAOE-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[7-methoxy-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378380
1-(3-ethyl-7-methoxy-1-benzothiophen-2-yl)-N-methylmethanamine
CID 104843379
1-[7-methoxy-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114378405
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378246
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[[7-methoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]propan-1-amine
CID 114375084
N-[(7-methoxy-3-methyl-1-benzothiophen-2-yl)methyl]-2-methylpropan-2-amine
CID 81049134
N-[[2-(2-ethylbutoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 82927622
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
N-[(2,6-dimethoxyphenyl)methyl]ethanamine
CID 43163718
N-[(2-tert-butyl-8-methoxyquinolin-4-yl)methyl]propan-1-amine
CID 82449722

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine (CID 114378379) is N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine is CCCNCc1sc2c(OC)cccc2c1CCC.
What is the InChIKey of N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is RNCHVIRPXNRAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-4-7-12-13-8-6-9-14(18-3)16(13)19-15(12)11-17-10-5-2/h6,8-9,17H,4-5,7,10-11H2,1-3H3.
What are the key properties of N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine?
N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 277.43 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 114378379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).