N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine

C19H29NO5 — CID 177406108

IUPACN-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine
SMILESCOC[C@@H]1OC(C)(/C(C)=C/CONCc2ccccc2)O[C@H]1COC
InChIInChI=1S/C19H29NO5/c1-15(10-11-23-20-12-16-8-6-5-7-9-16)19(2)24-17(13-21-3)18(25-19)14-22-4/h5-10,17-18,20H,11-14H2,1-4H3/b15-10+/t17-,18-/m0/s1
InChIKeyOHBXLIDGZWZTCC-WOVXLNPSSA-N
MW351.44 g/mol
LogP2.45
Rot. Bonds10

About N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine

N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine (PubChem CID 177406108) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine
PubChem CID177406108
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC NameN-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine
SMILESCOC[C@@H]1OC(C)(/C(C)=C/CONCc2ccccc2)O[C@H]1COC
InChIInChI=1S/C19H29NO5/c1-15(10-11-23-20-12-16-8-6-5-7-9-16)19(2)24-17(13-21-3)18(25-19)14-22-4/h5-10,17-18,20H,11-14H2,1-4H3/b15-10+/t17-,18-/m0/s1
InChIKeyOHBXLIDGZWZTCC-WOVXLNPSSA-N
XLogP2.45
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(methoxymethoxy)-1-phenylmethanamine
CID 54396406
N-[(E)-but-2-enoxy]-1-phenylmethanamine
CID 100914451
1-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]-N-phenylmethanimine
CID 101130697
N-benzyl-2-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methoxy]acetamide
CID 10905421
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(2R)-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 71475919
(3R,4R,5R)-5-(methoxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 54024866
(4S,5S)-4,5-bis(methoxymethyl)-2-phenyl-1,3-dioxolane
CID 14265871
N-ethoxy-1-phenylmethanamine;methyl hydrogen sulfate
CID 175484798
(2R,3R)-2-(methoxymethyl)-3-(2-phenylethyl)oxirane
CID 131860879
N-[[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-3-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl]prop-2-yn-1-amine
CID 135011600
2-[(4R,5R)-5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aniline
CID 163899363

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine?
The IUPAC name of N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine (CID 177406108) is N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine.
What is the SMILES notation for N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine?
The canonical SMILES for N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine is COC[C@@H]1OC(C)(/C(C)=C/CONCc2ccccc2)O[C@H]1COC.
What is the InChIKey of N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine?
The InChIKey is OHBXLIDGZWZTCC-WOVXLNPSSA-N. The full InChI is InChI=1S/C19H29NO5/c1-15(10-11-23-20-12-16-8-6-5-7-9-16)19(2)24-17(13-21-3)18(25-19)14-22-4/h5-10,17-18,20H,11-14H2,1-4H3/b15-10+/t17-,18-/m0/s1.
What are the key properties of N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine?
N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine has a molecular weight of 351.44 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(4S,5S)-4,5-bis(methoxymethyl)-2-methyl-1,3-dioxolan-2-yl]but-2-enoxy]-1-phenylmethanamine is sourced from PubChem (CID 177406108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).