1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol

C17H25NO3 — CID 79379703

IUPAC1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCOc1ccc(C#CCCO)c(CN(C)CC(C)(C)O)c1
InChIInChI=1S/C17H25NO3/c1-17(2,20)13-18(3)12-15-11-16(21-4)9-8-14(15)7-5-6-10-19/h8-9,11,19-20H,6,10,12-13H2,1-4H3
InChIKeyTXJLCLXGGKVJCM-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.63
Rot. Bonds6

About 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol

1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol (PubChem CID 79379703) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
PubChem CID79379703
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol
SMILESCOc1ccc(C#CCCO)c(CN(C)CC(C)(C)O)c1
InChIInChI=1S/C17H25NO3/c1-17(2,20)13-18(3)12-15-11-16(21-4)9-8-14(15)7-5-6-10-19/h8-9,11,19-20H,6,10,12-13H2,1-4H3
InChIKeyTXJLCLXGGKVJCM-UHFFFAOYSA-N
XLogP1.63
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(dimethylamino)methyl]-4-methoxyphenyl]but-3-yn-1-ol
CID 65322572
4-[4-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 65322187
4-[4-methoxy-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]but-3-yn-1-ol
CID 115987090
1-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 111824359
4-[4-methoxy-2-(2-methoxyethoxymethyl)phenyl]but-3-yn-1-ol
CID 65323848
4-[4-methoxy-2-(propoxymethyl)phenyl]but-3-yn-1-ol
CID 65323564
4-[4-methoxy-2-(2-methylpropoxymethyl)phenyl]but-3-yn-1-ol
CID 65323850
4-[4-methoxy-2-(1-methoxypropan-2-yloxymethyl)phenyl]but-3-yn-1-ol
CID 65322757
4-[4-methoxy-2-(2-methylbutylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754544
4-[2-(imidazol-1-ylmethyl)-4-methoxyphenyl]but-3-yn-1-ol
CID 65323683
3-[2-[[furan-3-ylmethyl(methyl)amino]methyl]-4-methoxyphenyl]prop-2-yn-1-ol
CID 65322565
4-[4-methoxy-2-[(5-methylpyrazol-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 65323694

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol (CID 79379703) is 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol is COc1ccc(C#CCCO)c(CN(C)CC(C)(C)O)c1.
What is the InChIKey of 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol?
The InChIKey is TXJLCLXGGKVJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,20)13-18(3)12-15-11-16(21-4)9-8-14(15)7-5-6-10-19/h8-9,11,19-20H,6,10,12-13H2,1-4H3.
What are the key properties of 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol?
1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-hydroxybut-1-ynyl)-5-methoxyphenyl]methyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79379703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).