(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

C18H27NO4 — CID 93160945

IUPAC(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C18H27NO4/c1-6-9-23-13-16(20)12-19(14(2)3)11-15-7-8-17(21-4)18(10-15)22-5/h1,7-8,10,14,16,20H,9,11-13H2,2-5H3/t16-/m1/s1
InChIKeyMKKQXWWIHGGZOI-MRXNPFEDSA-N
MW321.42 g/mol
LogP1.92
Rot. Bonds10

About (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93160945) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93160945
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1ccc(OC)c(OC)c1)C(C)C
InChIInChI=1S/C18H27NO4/c1-6-9-23-13-16(20)12-19(14(2)3)11-15-7-8-17(21-4)18(10-15)22-5/h1,7-8,10,14,16,20H,9,11-13H2,2-5H3/t16-/m1/s1
InChIKeyMKKQXWWIHGGZOI-MRXNPFEDSA-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-[benzyl(propan-2-yl)amino]-3-[(3,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 7832325
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
(2R)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164699
(2R)-1-[[(2R)-butan-2-yl]-[(4-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628431
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93217395
(2R)-1-[[(2R)-butan-2-yl]-[(3,4-dimethoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732492
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
1-(3,4-dimethoxyphenyl)pent-4-yn-2-ol
CID 62234963
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46006868
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol (CID 93160945) is (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1ccc(OC)c(OC)c1)C(C)C.
What is the InChIKey of (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is MKKQXWWIHGGZOI-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO4/c1-6-9-23-13-16(20)12-19(14(2)3)11-15-7-8-17(21-4)18(10-15)22-5/h1,7-8,10,14,16,20H,9,11-13H2,2-5H3/t16-/m1/s1.
What are the key properties of (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(3,4-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 (2R)-1-[(3,4-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93160945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).