N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine

C16H21NO3 — CID 104585216

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC(NC1COC(C)(C)OC1)c1cc2ccccc2o1
InChIInChI=1S/C16H21NO3/c1-11(17-13-9-18-16(2,3)19-10-13)15-8-12-6-4-5-7-14(12)20-15/h4-8,11,13,17H,9-10H2,1-3H3
InChIKeyTWQHLWWKHGSAON-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.23
Rot. Bonds3

About N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine

N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 104585216) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID104585216
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCC(NC1COC(C)(C)OC1)c1cc2ccccc2o1
InChIInChI=1S/C16H21NO3/c1-11(17-13-9-18-16(2,3)19-10-13)15-8-12-6-4-5-7-14(12)20-15/h4-8,11,13,17H,9-10H2,1-3H3
InChIKeyTWQHLWWKHGSAON-UHFFFAOYSA-N
XLogP3.23
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]cyclopropanamine
CID 18071242
N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
CID 79959026
4-N-[1-(1-benzofuran-2-yl)ethyl]cyclohexane-1,4-diamine
CID 62314222
N-[1-(1-benzofuran-2-yl)ethyl]-3-ethoxycyclobutan-1-amine
CID 112553006
N-[1-(1-benzofuran-2-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81298491
N-[(1S)-1-(2-bromophenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658906
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-cyclopropylsulfonylpiperidin-4-amine
CID 97102496
(3R)-3-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 97103014
2-[1-(1-benzofuran-2-yl)ethylamino]cyclopentane-1-carbonitrile
CID 55152162
1-(1-benzofuran-2-yl)-N-[(4-methyloxan-4-yl)methyl]ethanamine
CID 103903386
1-(1-benzofuran-2-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 54906398
2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxan-5-amine
CID 104585272

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine (CID 104585216) is N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine is CC(NC1COC(C)(C)OC1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is TWQHLWWKHGSAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11(17-13-9-18-16(2,3)19-10-13)15-8-12-6-4-5-7-14(12)20-15/h4-8,11,13,17H,9-10H2,1-3H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine?
N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 275.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 104585216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).