2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine

C18H21NO3 — CID 10979460

IUPAC2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
SMILESc1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C18H21NO3/c1-3-7-15(8-4-1)18-21-14-17(22-18)13-19-11-12-20-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m1/s1
InChIKeySBYUKHBAZJUFBU-MSOLQXFVSA-N
MW299.37 g/mol
LogP2.77
Rot. Bonds7

About 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine

2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine (PubChem CID 10979460) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
PubChem CID10979460
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine
SMILESc1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C18H21NO3/c1-3-7-15(8-4-1)18-21-14-17(22-18)13-19-11-12-20-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m1/s1
InChIKeySBYUKHBAZJUFBU-MSOLQXFVSA-N
XLogP2.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxy-N-[[(2R,6S)-6-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
CID 25130878
oxalic acid;2-phenoxy-N-[[(2R,5R)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine
CID 25133238
(2R,4R)-2-(4-chlorophenyl)-4-(2-phenoxyethoxymethyl)-1,3-dioxolane
CID 40562654
(2R,4S)-2-(4-chlorophenyl)-4-(2-phenoxyethoxymethyl)-1,3-dioxolane
CID 40562656
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-phenoxyethanamine
CID 10880840
[(4S)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 10726056
N-[(2,2-diphenyl-1,3-dioxan-5-yl)methyl]-2-phenoxyethanamine
CID 155552821
2-(3-phenoxypropyl)oxirane
CID 23468414
4-(chloromethyl)-2-(4-propoxyphenyl)-1,3-dioxolane
CID 82774938
2-phenoxy-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 79357947
N-(2-fluoroethyl)-2-phenoxyethanamine
CID 80694190
N-(cyclopropylmethyl)-2-(2-phenoxyethoxy)ethanamine
CID 55088293

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
The IUPAC name of 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine (CID 10979460) is 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine.
What is the SMILES notation for 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
The canonical SMILES for 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine is c1ccc(OCCNC[C@@H]2CO[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
The InChIKey is SBYUKHBAZJUFBU-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-7-15(8-4-1)18-21-14-17(22-18)13-19-11-12-20-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+/m1/s1.
What are the key properties of 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine?
2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine has a molecular weight of 299.37 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[[(2S,4R)-2-phenyl-1,3-dioxolan-4-yl]methyl]ethanamine is sourced from PubChem (CID 10979460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).