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

C13H20N2O — CID 66360006

IUPACN'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
SMILESCc1ccc2c(c1)CC(CNCCCN)O2
InChIInChI=1S/C13H20N2O/c1-10-3-4-13-11(7-10)8-12(16-13)9-15-6-2-5-14/h3-4,7,12,15H,2,5-6,8-9,14H2,1H3
InChIKeyOVLUHCQWCCOFAW-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.24
Rot. Bonds5

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

N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine (PubChem CID 66360006) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
PubChem CID66360006
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC NameN'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
SMILESCc1ccc2c(c1)CC(CNCCCN)O2
InChIInChI=1S/C13H20N2O/c1-10-3-4-13-11(7-10)8-12(16-13)9-15-6-2-5-14/h3-4,7,12,15H,2,5-6,8-9,14H2,1H3
InChIKeyOVLUHCQWCCOFAW-UHFFFAOYSA-N
XLogP1.24
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.24
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

4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]butan-1-ol
CID 106841886
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66361145
5-chloro-4-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-1-amine
CID 106153636
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]propanamide
CID 66361152
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
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106429606
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66361339
N-ethyl-4-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)butan-1-amine
CID 66393308
N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106416267
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'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine (CID 66360006) is N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine is Cc1ccc2c(c1)CC(CNCCCN)O2.
What is the InChIKey of N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
The InChIKey is OVLUHCQWCCOFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-3-4-13-11(7-10)8-12(16-13)9-15-6-2-5-14/h3-4,7,12,15H,2,5-6,8-9,14H2,1H3.
What are the key properties of N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine?
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine has a molecular weight of 220.32 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 66360006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).