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

C12H16N2O — CID 114732599

IUPACN'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine
SMILESCc1ccc2oc(NCCCN)cc2c1
InChIInChI=1S/C12H16N2O/c1-9-3-4-11-10(7-9)8-12(15-11)14-6-2-5-13/h3-4,7-8,14H,2,5-6,13H2,1H3
InChIKeyUEBUKZOAKXKTEB-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.50
Rot. Bonds4

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

N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine (PubChem CID 114732599) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine
PubChem CID114732599
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine
SMILESCc1ccc2oc(NCCCN)cc2c1
InChIInChI=1S/C12H16N2O/c1-9-3-4-11-10(7-9)8-12(15-11)14-6-2-5-13/h3-4,7-8,14H,2,5-6,13H2,1H3
InChIKeyUEBUKZOAKXKTEB-UHFFFAOYSA-N
XLogP2.50
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.50
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

N'-(5-fluoro-1-benzofuran-2-yl)propane-1,3-diamine
CID 114732622
N,5-dimethyl-1-benzofuran-2-amine
CID 123740126
N'-(5-methyl-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 83832910
3-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 82504583
1-(5-methyl-1-benzofuran-2-yl)propan-1-amine
CID 65440376
4-amino-2-methyl-1-(5-methyl-1-benzofuran-2-yl)butan-1-one
CID 114737056
1-(5-methyl-1-benzofuran-2-yl)-2-methylsulfanylethanamine
CID 114728409
[2-ethyl-1-(5-methyl-1-benzofuran-2-yl)butyl]hydrazine
CID 105324027
N-(1-amino-4,4-dimethylpentan-3-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 106357184
2-(5-methyl-1-benzofuran-2-yl)-4-(propan-2-ylamino)butan-2-ol
CID 114735149
1-(5-methyl-1-benzofuran-2-yl)-2-(propylamino)ethanone
CID 114736423
3-(6-methyl-1-benzofuran-2-yl)propan-1-amine
CID 82504582

Frequently Asked Questions

What is the IUPAC name of N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine?
The IUPAC name of N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine (CID 114732599) is N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine is Cc1ccc2oc(NCCCN)cc2c1.
What is the InChIKey of N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine?
The InChIKey is UEBUKZOAKXKTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-3-4-11-10(7-9)8-12(15-11)14-6-2-5-13/h3-4,7-8,14H,2,5-6,13H2,1H3.
What are the key properties of N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine?
N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine has a molecular weight of 204.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methyl-1-benzofuran-2-yl)propane-1,3-diamine is sourced from PubChem (CID 114732599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).