1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol

C18H27NO4 — CID 24713170

IUPAC1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCC)Cc1cccc(OC)c1OC
InChIInChI=1S/C18H27NO4/c1-5-10-19(13-16(20)14-23-11-6-2)12-15-8-7-9-17(21-3)18(15)22-4/h2,7-9,16,20H,5,10-14H2,1,3-4H3
InChIKeyQHJKLGPLDQJUOH-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.93
Rot. Bonds11

About 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol

1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 24713170) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
PubChem CID24713170
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCC)Cc1cccc(OC)c1OC
InChIInChI=1S/C18H27NO4/c1-5-10-19(13-16(20)14-23-11-6-2)12-15-8-7-9-17(21-3)18(15)22-4/h2,7-9,16,20H,5,10-14H2,1,3-4H3
InChIKeyQHJKLGPLDQJUOH-UHFFFAOYSA-N
XLogP1.93
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.93
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
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-prop-2-ynoxypropan-2-ol
CID 93164606
(2S)-1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93161613
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-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161579
1-[(2,3-dimethoxyphenyl)methyl-(3-methylbutyl)amino]pentan-2-ol
CID 46007066
1-[(2,3-dimethoxyphenyl)methyl-(3-methoxypropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46007047
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]butan-2-ol
CID 93161575
(2S)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93161549
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93163210

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol (CID 24713170) is 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(CCC)Cc1cccc(OC)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is QHJKLGPLDQJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-5-10-19(13-16(20)14-23-11-6-2)12-15-8-7-9-17(21-3)18(15)22-4/h2,7-9,16,20H,5,10-14H2,1,3-4H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol?
1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 321.42 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 24713170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).