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

C16H23NO3 — CID 64509045

IUPACN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCC1(C)Cc2cccc(CNCC3COCCO3)c2O1
InChIInChI=1S/C16H23NO3/c1-16(2)8-12-4-3-5-13(15(12)20-16)9-17-10-14-11-18-6-7-19-14/h3-5,14,17H,6-11H2,1-2H3
InChIKeyQHDVKGPWUBZOOP-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.91
Rot. Bonds4

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

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 64509045) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID64509045
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCC1(C)Cc2cccc(CNCC3COCCO3)c2O1
InChIInChI=1S/C16H23NO3/c1-16(2)8-12-4-3-5-13(15(12)20-16)9-17-10-14-11-18-6-7-19-14/h3-5,14,17H,6-11H2,1-2H3
InChIKeyQHDVKGPWUBZOOP-UHFFFAOYSA-N
XLogP1.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(2-methylcyclopentyl)methanamine
CID 107417645
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
CID 60962426
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600345
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
2-cyclopentyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]ethanamine
CID 64507929
1-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]cyclohexan-1-ol
CID 64688757
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929306
4-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)methylamino]methyl]phenol
CID 115641600
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721598
1,1-dicyclopropyl-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]methanamine
CID 64508357
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]cyclohexanamine
CID 64509473

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 64509045) is N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine is CC1(C)Cc2cccc(CNCC3COCCO3)c2O1.
What is the InChIKey of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is QHDVKGPWUBZOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)8-12-4-3-5-13(15(12)20-16)9-17-10-14-11-18-6-7-19-14/h3-5,14,17H,6-11H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 277.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 64509045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).