3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine

C16H21N3O — CID 102803817

IUPAC3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
SMILESCc1nn(C)cc1C(N)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21N3O/c1-11-14(10-19(2)18-11)15(17)5-3-12-4-6-16-13(9-12)7-8-20-16/h4,6,9-10,15H,3,5,7-8,17H2,1-2H3
InChIKeyUNDLPMWOTYEZLI-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.30
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine (PubChem CID 102803817) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
PubChem CID102803817
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine
SMILESCc1nn(C)cc1C(N)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C16H21N3O/c1-11-14(10-19(2)18-11)15(17)5-3-12-4-6-16-13(9-12)7-8-20-16/h4,6,9-10,15H,3,5,7-8,17H2,1-2H3
InChIKeyUNDLPMWOTYEZLI-UHFFFAOYSA-N
XLogP2.30
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2-methyl-3-pyridinyl)propan-1-amine
CID 105152090
2,3-dihydro-1-benzofuran-5-yl-(1,3-dimethylpyrazol-4-yl)methanol
CID 113425039
1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864532
1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 107975539
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-3-amine
CID 65446268
1-(2-bromo-5-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864584
1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864516
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylphenyl)butan-2-amine
CID 65446280
1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864593
1-(4,5-dibromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864469
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(6-methoxypyrimidin-4-yl)propan-1-amine
CID 102950820
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodo-4-methylpyrazole
CID 79787089

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine (CID 102803817) is 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine is Cc1nn(C)cc1C(N)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine?
The InChIKey is UNDLPMWOTYEZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-14(10-19(2)18-11)15(17)5-3-12-4-6-16-13(9-12)7-8-20-16/h4,6,9-10,15H,3,5,7-8,17H2,1-2H3.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine?
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine has a molecular weight of 271.36 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-dimethylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 102803817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).