N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C16H22N4O — CID 64507036

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cccc2c1OC(C)(C)C2)c1nncn1C
InChIInChI=1S/C16H22N4O/c1-11(15-19-18-10-20(15)4)17-9-13-7-5-6-12-8-16(2,3)21-14(12)13/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyXGDNGAOAIXCFGI-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.38
Rot. Bonds4

About N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 64507036) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID64507036
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCc1cccc2c1OC(C)(C)C2)c1nncn1C
InChIInChI=1S/C16H22N4O/c1-11(15-19-18-10-20(15)4)17-9-13-7-5-6-12-8-16(2,3)21-14(12)13/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyXGDNGAOAIXCFGI-UHFFFAOYSA-N
XLogP2.38
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine with MolForge

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702942
2-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 64508400
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]hexan-2-amine
CID 64508402
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 64508623
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
N-[(2-chloro-3-fluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652002
2-bromo-6-[[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]phenol
CID 61390774
1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64508824
1-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62700669
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,3-thiazol-2-yl)propan-1-amine
CID 64509268
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)propan-2-amine
CID 64508577
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115641542

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 64507036) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCc1cccc2c1OC(C)(C)C2)c1nncn1C.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is XGDNGAOAIXCFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11(15-19-18-10-20(15)4)17-9-13-7-5-6-12-8-16(2,3)21-14(12)13/h5-7,10-11,17H,8-9H2,1-4H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 286.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 64507036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).