3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine

C17H25NO — CID 115639598

IUPAC3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
SMILESCC1(C)Cc2cc(CNCCCC3CC3)ccc2O1
InChIInChI=1S/C17H25NO/c1-17(2)11-15-10-14(7-8-16(15)19-17)12-18-9-3-4-13-5-6-13/h7-8,10,13,18H,3-6,9,11-12H2,1-2H3
InChIKeySCLGRAUCWCLXNT-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.68
Rot. Bonds6

About 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine

3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine (PubChem CID 115639598) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
PubChem CID115639598
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine
SMILESCC1(C)Cc2cc(CNCCCC3CC3)ccc2O1
InChIInChI=1S/C17H25NO/c1-17(2)11-15-10-14(7-8-16(15)19-17)12-18-9-3-4-13-5-6-13/h7-8,10,13,18H,3-6,9,11-12H2,1-2H3
InChIKeySCLGRAUCWCLXNT-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine?
The IUPAC name of 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine (CID 115639598) is 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine?
The canonical SMILES for 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine is CC1(C)Cc2cc(CNCCCC3CC3)ccc2O1.
What is the InChIKey of 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine?
The InChIKey is SCLGRAUCWCLXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-17(2)11-15-10-14(7-8-16(15)19-17)12-18-9-3-4-13-5-6-13/h7-8,10,13,18H,3-6,9,11-12H2,1-2H3.
What are the key properties of 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine?
3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 115639598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).