N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine

C21H27NO5 — CID 11037922

IUPACN-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@H]1CO[C@H](Cc2ccccc2)O1
InChIInChI=1S/C21H27NO5/c1-23-18-9-6-10-19(24-2)21(18)25-12-11-22-14-17-15-26-20(27-17)13-16-7-4-3-5-8-16/h3-10,17,20,22H,11-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyRIVVOSUHDSFWNP-PXNSSMCTSA-N
MW373.45 g/mol
LogP2.66
Rot. Bonds10

About N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine

N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine (PubChem CID 11037922) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
PubChem CID11037922
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC NameN-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine
SMILESCOc1cccc(OC)c1OCCNC[C@H]1CO[C@H](Cc2ccccc2)O1
InChIInChI=1S/C21H27NO5/c1-23-18-9-6-10-19(24-2)21(18)25-12-11-22-14-17-15-26-20(27-17)13-16-7-4-3-5-8-16/h3-10,17,20,22H,11-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyRIVVOSUHDSFWNP-PXNSSMCTSA-N
XLogP2.66
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethoxyphenoxy)-N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]ethanamine
CID 11135150
2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
CID 25131193
2-(2,6-dimethoxyphenoxy)-N-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethanamine chloride
CID 71533073
N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 155563001
(3S,4R)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-3,4-dihydro-2H-chromen-4-ol
CID 14183462
[2-[(2-methoxyphenyl)methyl]-1,3-dioxolan-4-yl]methanol
CID 115094665
4-(2,6-dimethoxyphenoxy)-N-(oxolan-2-ylmethyl)butan-1-amine;oxalic acid
CID 2923735
2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
CID 10979460
N-benzyl-2-(2-bromo-6-methoxyphenoxy)ethanamine
CID 83140186
N-[2-(2,6-dimethoxyphenoxy)ethyl]-3-methoxypropan-1-amine
CID 62572083
3-(2,6-dimethoxyphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62571933
N-[2-(2,6-dimethoxyphenoxy)ethyl]cyclopropanamine
CID 29015300

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
The IUPAC name of N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine (CID 11037922) is N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine.
What is the SMILES notation for N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
The canonical SMILES for N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine is COc1cccc(OC)c1OCCNC[C@H]1CO[C@H](Cc2ccccc2)O1.
What is the InChIKey of N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
The InChIKey is RIVVOSUHDSFWNP-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H27NO5/c1-23-18-9-6-10-19(24-2)21(18)25-12-11-22-14-17-15-26-20(27-17)13-16-7-4-3-5-8-16/h3-10,17,20,22H,11-15H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine?
N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine has a molecular weight of 373.45 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-2-benzyl-1,3-dioxolan-4-yl]methyl]-2-(2,6-dimethoxyphenoxy)ethanamine is sourced from PubChem (CID 11037922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).