2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine

C16H23NS — CID 19597995

IUPAC2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine
SMILESCCCCCC(CN)c1csc2ccc(C)cc12
InChIInChI=1S/C16H23NS/c1-3-4-5-6-13(10-17)15-11-18-16-8-7-12(2)9-14(15)16/h7-9,11,13H,3-6,10,17H2,1-2H3
InChIKeyBNMSVSPSJSIYPE-UHFFFAOYSA-N
MW261.43 g/mol
LogP4.83
Rot. Bonds6

About 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine

2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine (PubChem CID 19597995) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine.

Molecular Properties

Compound Name2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine
PubChem CID19597995
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine
SMILESCCCCCC(CN)c1csc2ccc(C)cc12
InChIInChI=1S/C16H23NS/c1-3-4-5-6-13(10-17)15-11-18-16-8-7-12(2)9-14(15)16/h7-9,11,13H,3-6,10,17H2,1-2H3
InChIKeyBNMSVSPSJSIYPE-UHFFFAOYSA-N
XLogP4.83
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 54.83
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

5-methyl-3-propan-2-yl-1-benzothiophene
CID 118151187
1-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-3-[2-(5-methyl-1-benzothiophen-3-yl)heptyl]urea
CID 54052098
2-(2-methylphenyl)decan-1-amine
CID 79421405
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
2-(2-chlorophenyl)nonan-1-amine
CID 79448666
1-methyl-4-undecan-6-ylbenzene
CID 54207407
5-methyl-1-benzothiophene-3-thiol
CID 142071872
2-(2,5-dimethylphenyl)-6-phenylhexan-1-amine
CID 19597880
2-phenylundecan-1-amine
CID 57256894
1-(2,4-dimethylphenyl)undecylhydrazine
CID 105298321
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
1-(2-fluoro-4-methylphenyl)hexylhydrazine
CID 105294599

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine?
The IUPAC name of 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine (CID 19597995) is 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine.
What is the SMILES notation for 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine?
The canonical SMILES for 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine is CCCCCC(CN)c1csc2ccc(C)cc12.
What is the InChIKey of 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine?
The InChIKey is BNMSVSPSJSIYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-3-4-5-6-13(10-17)15-11-18-16-8-7-12(2)9-14(15)16/h7-9,11,13H,3-6,10,17H2,1-2H3.
What are the key properties of 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine?
2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1-benzothiophen-3-yl)heptan-1-amine is sourced from PubChem (CID 19597995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).