N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine

C16H21N3O — CID 115989785

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESCc1ccc2c(c1)CC(CNCc1cn(C)nc1C)O2
InChIInChI=1S/C16H21N3O/c1-11-4-5-16-13(6-11)7-15(20-16)9-17-8-14-10-19(3)18-12(14)2/h4-6,10,15,17H,7-9H2,1-3H3
InChIKeyCGMYCKDYBKZMBX-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.13
Rot. Bonds4

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine

N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine (PubChem CID 115989785) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
PubChem CID115989785
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
SMILESCc1ccc2c(c1)CC(CNCc1cn(C)nc1C)O2
InChIInChI=1S/C16H21N3O/c1-11-4-5-16-13(6-11)7-15(20-16)9-17-8-14-10-19(3)18-12(14)2/h4-6,10,15,17H,7-9H2,1-3H3
InChIKeyCGMYCKDYBKZMBX-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine with MolForge

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Related Compounds

N-[(2-ethylphenyl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66360586
1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66362697
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 106372983
3-ethyl-1-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazol-4-amine
CID 107462950
1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]methanamine
CID 66361354
N-[(4-bromothiophen-2-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 66362511
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylamino]ethanol
CID 66359994
N'-ethyl-N'-methyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]ethane-1,2-diamine
CID 66361548
N-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-dimethylpyrazol-4-amine
CID 102805476
1-N,1-N-dimethyl-2-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,2-diamine
CID 82939013
N'-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66360006
N',N'-diethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]propane-1,3-diamine
CID 66361145

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine (CID 115989785) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine is Cc1ccc2c(c1)CC(CNCc1cn(C)nc1C)O2.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
The InChIKey is CGMYCKDYBKZMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-4-5-16-13(6-11)7-15(20-16)9-17-8-14-10-19(3)18-12(14)2/h4-6,10,15,17H,7-9H2,1-3H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine has a molecular weight of 271.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 115989785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).