(1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine

C14H21NO3 — CID 11514339

IUPAC(1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine
SMILESC=C[C@@H](OCOCCOC)[C@H](N)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-3-13(18-11-17-10-9-16-2)14(15)12-7-5-4-6-8-12/h3-8,13-14H,1,9-11,15H2,2H3/t13-,14-/m1/s1
InChIKeyHGPXYSKTMLAVIT-ZIAGYGMSSA-N
MW251.33 g/mol
LogP1.88
Rot. Bonds9

About (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine

(1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine (PubChem CID 11514339) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine
PubChem CID11514339
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine
SMILESC=C[C@@H](OCOCCOC)[C@H](N)c1ccccc1
InChIInChI=1S/C14H21NO3/c1-3-13(18-11-17-10-9-16-2)14(15)12-7-5-4-6-8-12/h3-8,13-14H,1,9-11,15H2,2H3/t13-,14-/m1/s1
InChIKeyHGPXYSKTMLAVIT-ZIAGYGMSSA-N
XLogP1.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-2-Methoxy-1-phenylethan-1-amine
CID 11019045
2,2-Dimethoxy-1-phenylethan-1-amine
CID 21714027
2-Methoxy-1-phenylethan-1-amine
CID 11105539
(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-amine
CID 7061833
2-Methoxy-1-phenylethan-1-amine hydrochloride
CID 19693359
(R)-2-Methoxy-1-phenylethanamine hydrochloride
CID 66589172
(1S)-2-methoxy-1-phenylethan-1-amine hydrochloride
CID 70182818
(2S,4S,5R)-4-methyl-2-(1-phenylethenyl)-1,3-dioxan-5-amine
CID 44438014
(2R,4S,5R)-4-methyl-2-(1-phenylethenyl)-1,3-dioxan-5-amine
CID 44438015
1-Benzyl-2,2-dimethoxyethylamine
CID 66940898
2,2-Dimethyl-4-phenyl-1,3-dioxan-5-amine
CID 536692
(2,2-Dimethoxy-1-phenylethyl)(methyl)amine
CID 79492325

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine?
The IUPAC name of (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine (CID 11514339) is (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine.
What is the SMILES notation for (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine?
The canonical SMILES for (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine is C=C[C@@H](OCOCCOC)[C@H](N)c1ccccc1.
What is the InChIKey of (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine?
The InChIKey is HGPXYSKTMLAVIT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-13(18-11-17-10-9-16-2)14(15)12-7-5-4-6-8-12/h3-8,13-14H,1,9-11,15H2,2H3/t13-,14-/m1/s1.
What are the key properties of (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine?
(1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine has a molecular weight of 251.33 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(2-methoxyethoxymethoxy)-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 11514339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).