(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol

C19H29NO4 — CID 93161554

IUPAC(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C
InChIInChI=1S/C19H29NO4/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/h1,7-9,15,17,21H,10-14H2,2-5H3/t17-/m1/s1
InChIKeyHVMUIXXWIUNQHS-QGZVFWFLSA-N
MW335.44 g/mol
LogP2.17
Rot. Bonds11

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

(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93161554) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93161554
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C
InChIInChI=1S/C19H29NO4/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/h1,7-9,15,17,21H,10-14H2,2-5H3/t17-/m1/s1
InChIKeyHVMUIXXWIUNQHS-QGZVFWFLSA-N
XLogP2.17
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161549
(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
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
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007068
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93161653
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93162622
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93161554) is (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1cccc(OC)c1OC)CC(C)C.
What is the InChIKey of (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is HVMUIXXWIUNQHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29NO4/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/h1,7-9,15,17,21H,10-14H2,2-5H3/t17-/m1/s1.
What are the key properties of (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 335.44 g/mol, XLogP of 2.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93161554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).