N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine

C14H21NOS — CID 113245808

IUPACN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H21NOS/c1-14(2,17-3)10-15-9-11-4-5-13-12(8-11)6-7-16-13/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyQCXLABWNASONIQ-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.85
Rot. Bonds5

About N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 113245808) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID113245808
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC NameN-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCSC(C)(C)CNCc1ccc2c(c1)CCO2
InChIInChI=1S/C14H21NOS/c1-14(2,17-3)10-15-9-11-4-5-13-12(8-11)6-7-16-13/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyQCXLABWNASONIQ-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2,2,3-trimethylbutan-1-amine
CID 102609948
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169664
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]pentan-3-ol
CID 62060184
1-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,4-dimethylpentan-2-ol
CID 66179768
(2,3-dihydro-1-benzofuran-5-ylmethylamino)methanethiol
CID 59518007
4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]-N,N-dimethylaniline
CID 43804179
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 60923933
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923166
[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213219
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904175
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351788
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)hexan-1-amine
CID 43804174

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine (CID 113245808) is N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine is CSC(C)(C)CNCc1ccc2c(c1)CCO2.
What is the InChIKey of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is QCXLABWNASONIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-14(2,17-3)10-15-9-11-4-5-13-12(8-11)6-7-16-13/h4-5,8,15H,6-7,9-10H2,1-3H3.
What are the key properties of N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine?
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 251.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 113245808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).