2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine

C16H21N3O — CID 106701281

IUPAC2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine
SMILESCn1cc(CCNC2c3ccccc3OC2(C)C)cn1
InChIInChI=1S/C16H21N3O/c1-16(2)15(13-6-4-5-7-14(13)20-16)17-9-8-12-10-18-19(3)11-12/h4-7,10-11,15,17H,8-9H2,1-3H3
InChIKeyDSYXFAUXLNDVCF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.46
Rot. Bonds4

About 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine

2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine (PubChem CID 106701281) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine
PubChem CID106701281
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine
SMILESCn1cc(CCNC2c3ccccc3OC2(C)C)cn1
InChIInChI=1S/C16H21N3O/c1-16(2)15(13-6-4-5-7-14(13)20-16)17-9-8-12-10-18-19(3)11-12/h4-7,10-11,15,17H,8-9H2,1-3H3
InChIKeyDSYXFAUXLNDVCF-UHFFFAOYSA-N
XLogP2.46
TPSA39.08 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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3H-1-benzofuran-3-amine
CID 106701041
N-[2-(1H-imidazol-5-yl)ethyl]-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701215
N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 106701120
2,2-dimethyl-N-[(E)-pent-3-enyl]-3H-1-benzofuran-3-amine
CID 106701422
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 80682562
N-(2-cyclohexyloxyethyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701163
N-[2-(1-methylpyrazol-4-yl)ethyl]oxetan-3-amine
CID 80683078
N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106209887
N-[2-(1-methylpyrazol-4-yl)ethyl]cyclopentanamine
CID 112730166
2,2-dimethyl-N-(2,2,3,3-tetrafluoropropyl)-3H-1-benzofuran-3-amine
CID 106290183
2,2-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3H-1-benzofuran-3-amine
CID 106701083
3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol
CID 106309576

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine?
The IUPAC name of 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine (CID 106701281) is 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine.
What is the SMILES notation for 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine?
The canonical SMILES for 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine is Cn1cc(CCNC2c3ccccc3OC2(C)C)cn1.
What is the InChIKey of 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine?
The InChIKey is DSYXFAUXLNDVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-16(2)15(13-6-4-5-7-14(13)20-16)17-9-8-12-10-18-19(3)11-12/h4-7,10-11,15,17H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine?
2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine has a molecular weight of 271.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106701281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).