N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine

C17H23N3O — CID 115641542

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCC1(C)Cc2cccc(CNCCCn3cccn3)c2O1
InChIInChI=1S/C17H23N3O/c1-17(2)12-14-6-3-7-15(16(14)21-17)13-18-8-4-10-20-11-5-9-19-20/h3,5-7,9,11,18H,4,8,10,12-13H2,1-2H3
InChIKeyBSQVFBIEAHNGRD-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.78
Rot. Bonds6

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine (PubChem CID 115641542) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
PubChem CID115641542
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
SMILESCC1(C)Cc2cccc(CNCCCn3cccn3)c2O1
InChIInChI=1S/C17H23N3O/c1-17(2)12-14-6-3-7-15(16(14)21-17)13-18-8-4-10-20-11-5-9-19-20/h3,5-7,9,11,18H,4,8,10,12-13H2,1-2H3
InChIKeyBSQVFBIEAHNGRD-UHFFFAOYSA-N
XLogP2.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine (CID 115641542) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine is CC1(C)Cc2cccc(CNCCCn3cccn3)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
The InChIKey is BSQVFBIEAHNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2)12-14-6-3-7-15(16(14)21-17)13-18-8-4-10-20-11-5-9-19-20/h3,5-7,9,11,18H,4,8,10,12-13H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine is sourced from PubChem (CID 115641542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).