N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine

C16H21N3O2 — CID 95342992

IUPACN-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESCOc1cc(CNCCn2cccn2)c2c(c1)C[C@@H](C)O2
InChIInChI=1S/C16H21N3O2/c1-12-8-13-9-15(20-2)10-14(16(13)21-12)11-17-5-7-19-6-3-4-18-19/h3-4,6,9-10,12,17H,5,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyXZRWOVFHJLFGHP-GFCCVEGCSA-N
MW287.36 g/mol
LogP2.00
Rot. Bonds6

About N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine

N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 95342992) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID95342992
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESCOc1cc(CNCCn2cccn2)c2c(c1)C[C@@H](C)O2
InChIInChI=1S/C16H21N3O2/c1-12-8-13-9-15(20-2)10-14(16(13)21-12)11-17-5-7-19-6-3-4-18-19/h3-4,6,9-10,12,17H,5,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyXZRWOVFHJLFGHP-GFCCVEGCSA-N
XLogP2.00
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine with MolForge

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Related Compounds

2-ethyl-2-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]butanoic acid
CID 122128995
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2,5-dimethyl-1,2,4-triazol-3-amine
CID 99716202
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070547
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexan-1-amine
CID 91642196
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95610736
6-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 128965049
(3R)-3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-phenylpropan-1-ol
CID 111449901
N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-N-methyl-1-pyridin-4-ylmethanamine
CID 99821650
N-[(2,4-dimethylphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070927
N-[[5-methoxy-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 61491744
5-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)methylamino]-N,N,2-trimethylbenzenesulfonamide
CID 131962967
(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
CID 129340876

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine (CID 95342992) is N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine is COc1cc(CNCCn2cccn2)c2c(c1)C[C@@H](C)O2.
What is the InChIKey of N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is XZRWOVFHJLFGHP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-8-13-9-15(20-2)10-14(16(13)21-12)11-17-5-7-19-6-3-4-18-19/h3-4,6,9-10,12,17H,5,7-8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine?
N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 287.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 95342992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).