(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

C18H27NO4 — CID 93164606

IUPAC(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)C(C)C
InChIInChI=1S/C18H27NO4/c1-6-10-23-13-16(20)12-19(14(2)3)11-15-8-7-9-17(21-4)18(15)22-5/h1,7-9,14,16,20H,10-13H2,2-5H3/t16-/m0/s1
InChIKeyCGBVRHBMQOVJIV-INIZCTEOSA-N
MW321.42 g/mol
LogP1.92
Rot. Bonds10

About (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93164606) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93164606
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)C(C)C
InChIInChI=1S/C18H27NO4/c1-6-10-23-13-16(20)12-19(14(2)3)11-15-8-7-9-17(21-4)18(15)22-5/h1,7-9,14,16,20H,10-13H2,2-5H3/t16-/m0/s1
InChIKeyCGBVRHBMQOVJIV-INIZCTEOSA-N
XLogP1.92
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.92
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

(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 24713170
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 24713571
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 42682374
(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93160945
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
2-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-1-phenylethanol
CID 42837199
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517
(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-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (CID 93164606) is (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1cccc(OC)c1OC)C(C)C.
What is the InChIKey of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is CGBVRHBMQOVJIV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-10-23-13-16(20)12-19(14(2)3)11-15-8-7-9-17(21-4)18(15)22-5/h1,7-9,14,16,20H,10-13H2,2-5H3/t16-/m0/s1.
What are the key properties of (2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 321.42 g/mol, XLogP of 1.92, 10 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-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93164606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).