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

C19H31NO4 — CID 93161549

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C
InChIInChI=1S/C19H31NO4/c1-6-10-24-14-17(21)13-20(11-15(2)3)12-16-8-7-9-18(22-4)19(16)23-5/h6-9,15,17,21H,1,10-14H2,2-5H3/t17-/m0/s1
InChIKeyOUWDFKYKIFNNOS-KRWDZBQOSA-N
MW337.46 g/mol
LogP2.73
Rot. Bonds12

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

(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93161549) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93161549
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C
InChIInChI=1S/C19H31NO4/c1-6-10-24-14-17(21)13-20(11-15(2)3)12-16-8-7-9-18(22-4)19(16)23-5/h6-9,15,17,21H,1,10-14H2,2-5H3/t17-/m0/s1
InChIKeyOUWDFKYKIFNNOS-KRWDZBQOSA-N
XLogP2.73
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161579
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93161532
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713651
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46007027
1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007031
(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
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]pentan-2-ol
CID 46007066
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol (CID 93161549) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is OUWDFKYKIFNNOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31NO4/c1-6-10-24-14-17(21)13-20(11-15(2)3)12-16-8-7-9-18(22-4)19(16)23-5/h6-9,15,17,21H,1,10-14H2,2-5H3/t17-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 337.46 g/mol, XLogP of 2.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93161549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).