3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide

C13H18N2O2 — CID 66361152

IUPAC3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
SMILESCc1ccc2c(c1)CC(CNCCC(N)=O)O2
InChIInChI=1S/C13H18N2O2/c1-9-2-3-12-10(6-9)7-11(17-12)8-15-5-4-13(14)16/h2-3,6,11,15H,4-5,7-8H2,1H3,(H2,14,16)
InChIKeyUYCPTONWSJNIIN-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.76
Rot. Bonds5

About 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide

3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide (PubChem CID 66361152) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
PubChem CID66361152
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
SMILESCc1ccc2c(c1)CC(CNCCC(N)=O)O2
InChIInChI=1S/C13H18N2O2/c1-9-2-3-12-10(6-9)7-11(17-12)8-15-5-4-13(14)16/h2-3,6,11,15H,4-5,7-8H2,1H3,(H2,14,16)
InChIKeyUYCPTONWSJNIIN-UHFFFAOYSA-N
XLogP0.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 106841886
N'-ethyl-N'-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66361548
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]benzamide
CID 66362487
N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66361145
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429606
N-[(2-ethylphenyl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66360586
3-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)propanoic acid
CID 66360253
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
CID 106153636

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide?
The IUPAC name of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide (CID 66361152) is 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide.
What is the SMILES notation for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide?
The canonical SMILES for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide is Cc1ccc2c(c1)CC(CNCCC(N)=O)O2.
What is the InChIKey of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide?
The InChIKey is UYCPTONWSJNIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-2-3-12-10(6-9)7-11(17-12)8-15-5-4-13(14)16/h2-3,6,11,15H,4-5,7-8H2,1H3,(H2,14,16).
What are the key properties of 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide?
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide has a molecular weight of 234.30 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide is sourced from PubChem (CID 66361152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).