N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C14H23NOS — CID 107094031

IUPACN-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCSCCCCCNC1CCCc2occc21
InChIInChI=1S/C14H23NOS/c1-17-11-4-2-3-9-15-13-6-5-7-14-12(13)8-10-16-14/h8,10,13,15H,2-7,9,11H2,1H3
InChIKeyPVWQGVKZWNGIIA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.78
Rot. Bonds7

About N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 107094031) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID107094031
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCSCCCCCNC1CCCc2occc21
InChIInChI=1S/C14H23NOS/c1-17-11-4-2-3-9-15-13-6-5-7-14-12(13)8-10-16-14/h8,10,13,15H,2-7,9,11H2,1H3
InChIKeyPVWQGVKZWNGIIA-UHFFFAOYSA-N
XLogP3.78
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.78
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

4-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)butanamide
CID 115466341
N-(3-methylbutyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 43208271
N-(3-piperidin-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115465990
N-(2-butoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315171
N-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]methanesulfonamide
CID 113315133
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)propanoic acid
CID 115466058
4-[2-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)ethyl]phenol
CID 115466423
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
N-(2-methoxy-2-methylpropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 104759614
N-(2-phenoxyethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466439
N-(2,3-dimethoxypropyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 107093981
(3S)-4-methylsulfanyl-3-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]butan-1-ol
CID 99837606

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 107094031) is N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is CSCCCCCNC1CCCc2occc21.
What is the InChIKey of N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is PVWQGVKZWNGIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-17-11-4-2-3-9-15-13-6-5-7-14-12(13)8-10-16-14/h8,10,13,15H,2-7,9,11H2,1H3.
What are the key properties of N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 253.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanylpentyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 107094031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).