N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine

C17H28N2O — CID 66361145

IUPACN',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H28N2O/c1-4-19(5-2)10-6-9-18-13-16-12-15-11-14(3)7-8-17(15)20-16/h7-8,11,16,18H,4-6,9-10,12-13H2,1-3H3
InChIKeyKGQLDXPHOSSPJC-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.62
Rot. Bonds8

About N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine (PubChem CID 66361145) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
PubChem CID66361145
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCC1Cc2cc(C)ccc2O1
InChIInChI=1S/C17H28N2O/c1-4-19(5-2)10-6-9-18-13-16-12-15-11-14(3)7-8-17(15)20-16/h7-8,11,16,18H,4-6,9-10,12-13H2,1-3H3
InChIKeyKGQLDXPHOSSPJC-UHFFFAOYSA-N
XLogP2.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.62
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

N'-ethyl-N'-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66361548
4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 106841886
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
CID 106153636
N,N'-diethyl-N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66360803
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-phenylethanamine
CID 66360372
N-ethyl-4-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-amine
CID 66393308
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',N'-diethylethane-1,2-diamine
CID 54895983
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

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine (CID 66361145) is N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine is CCN(CC)CCCNCC1Cc2cc(C)ccc2O1.
What is the InChIKey of N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
The InChIKey is KGQLDXPHOSSPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-19(5-2)10-6-9-18-13-16-12-15-11-14(3)7-8-17(15)20-16/h7-8,11,16,18H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine has a molecular weight of 276.42 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 66361145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).