4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine

C18H29NO2 — CID 62453850

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C18H29NO2/c1-13(2)19-11-7-8-14(3)20-16-10-6-9-15-12-18(4,5)21-17(15)16/h6,9-10,13-14,19H,7-8,11-12H2,1-5H3
InChIKeyPOMUEQHCGRLWEV-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.95
Rot. Bonds7

About 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine (PubChem CID 62453850) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine
PubChem CID62453850
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C18H29NO2/c1-13(2)19-11-7-8-14(3)20-16-10-6-9-15-12-18(4,5)21-17(15)16/h6,9-10,13-14,19H,7-8,11-12H2,1-5H3
InChIKeyPOMUEQHCGRLWEV-UHFFFAOYSA-N
XLogP3.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine (CID 62453850) is 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine is CC(C)NCCCC(C)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine?
The InChIKey is POMUEQHCGRLWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(2)19-11-7-8-14(3)20-16-10-6-9-15-12-18(4,5)21-17(15)16/h6,9-10,13-14,19H,7-8,11-12H2,1-5H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine?
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 62453850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).