N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide

C13H20N2O3S — CID 106336807

IUPACN-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCC1Cc2ccccc2O1
InChIInChI=1S/C13H20N2O3S/c1-19(16,17)15-8-4-7-14-10-12-9-11-5-2-3-6-13(11)18-12/h2-3,5-6,12,14-15H,4,7-10H2,1H3
InChIKeyQGYSMNPTDMQZDH-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.52
Rot. Bonds7

About N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide

N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide (PubChem CID 106336807) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
PubChem CID106336807
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC NameN-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCC1Cc2ccccc2O1
InChIInChI=1S/C13H20N2O3S/c1-19(16,17)15-8-4-7-14-10-12-9-11-5-2-3-6-13(11)18-12/h2-3,5-6,12,14-15H,4,7-10H2,1H3
InChIKeyQGYSMNPTDMQZDH-UHFFFAOYSA-N
XLogP0.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]propan-1-amine
CID 51885405
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-iodoethanamine
CID 114505487
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]benzamide
CID 19065262
N-[(1R)-1-[4-[(2,3-dihydro-1-benzofuran-2-ylmethylamino)methyl]phenyl]ethyl]methanesulfonamide
CID 90142378
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)hex-5-yn-1-amine
CID 106212017
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-(ethylamino)ethanesulfonamide
CID 55052878
N-[4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)butyl]-3-nitrobenzenesulfonamide
CID 19065252
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 54895983
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-N-methylpropanamide
CID 62325690

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide (CID 106336807) is N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNCC1Cc2ccccc2O1.
What is the InChIKey of N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide?
The InChIKey is QGYSMNPTDMQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-19(16,17)15-8-4-7-14-10-12-9-11-5-2-3-6-13(11)18-12/h2-3,5-6,12,14-15H,4,7-10H2,1H3.
What are the key properties of N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide?
N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide has a molecular weight of 284.38 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)propyl]methanesulfonamide is sourced from PubChem (CID 106336807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).