(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol

C18H29NO5 — CID 93161579

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(CCOC)Cc1cccc(OC)c1OC
InChIInChI=1S/C18H29NO5/c1-5-10-24-14-16(20)13-19(9-11-21-2)12-15-7-6-8-17(22-3)18(15)23-4/h5-8,16,20H,1,9-14H2,2-4H3/t16-/m0/s1
InChIKeyGBKKQLCTBVTVJB-INIZCTEOSA-N
MW339.43 g/mol
LogP1.72
Rot. Bonds13

About (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93161579) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93161579
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(CCOC)Cc1cccc(OC)c1OC
InChIInChI=1S/C18H29NO5/c1-5-10-24-14-16(20)13-19(9-11-21-2)12-15-7-6-8-17(22-3)18(15)23-4/h5-8,16,20H,1,9-14H2,2-4H3/t16-/m0/s1
InChIKeyGBKKQLCTBVTVJB-INIZCTEOSA-N
XLogP1.72
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 51.72
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'}

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Related Compounds

(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161549
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93161575
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161562
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047
1-[benzyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 42836990
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161589
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
1-[furan-2-ylmethyl(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713625
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613
1-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 24713876

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93161579) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(CCOC)Cc1cccc(OC)c1OC.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is GBKKQLCTBVTVJB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO5/c1-5-10-24-14-16(20)13-19(9-11-21-2)12-15-7-6-8-17(22-3)18(15)23-4/h5-8,16,20H,1,9-14H2,2-4H3/t16-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 339.43 g/mol, XLogP of 1.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93161579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).