2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol

C18H27N3O2 — CID 46991964

IUPAC2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol
SMILESCCOc1cccc(CN(Cc2cnn(C)c2)CC(C)C)c1O
InChIInChI=1S/C18H27N3O2/c1-5-23-17-8-6-7-16(18(17)22)13-21(10-14(2)3)12-15-9-19-20(4)11-15/h6-9,11,14,22H,5,10,12-13H2,1-4H3
InChIKeyODDALRPCTKVVLR-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.18
Rot. Bonds8

About 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol

2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol (PubChem CID 46991964) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol
PubChem CID46991964
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol
SMILESCCOc1cccc(CN(Cc2cnn(C)c2)CC(C)C)c1O
InChIInChI=1S/C18H27N3O2/c1-5-23-17-8-6-7-16(18(17)22)13-21(10-14(2)3)12-15-9-19-20(4)11-15/h6-9,11,14,22H,5,10,12-13H2,1-4H3
InChIKeyODDALRPCTKVVLR-UHFFFAOYSA-N
XLogP3.18
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

[1-[1-[1-(2,3-Dihydro-1-benzofuran-6-yl)ethyl]piperidin-4-yl]pyrazol-4-yl]methanol
CID 130366542
2-{1-(2-ethoxybenzyl)-4-[3-(1H-pyrazol-1-yl)propyl]-2-piperazinyl}ethanol
CID 16191743
N-[(2,3-dimethoxyphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 43435018
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 45833548
1-[3-(2-methoxyphenoxy)propyl]-4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
CID 50979686
1-(2-Methylphenoxy)-3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 53551651
1-(3-Methylphenoxy)-3-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-ol
CID 53552031
2-[(4-Methylpyrazol-1-yl)methyl]-4-[(3-propan-2-yloxyphenyl)methyl]morpholine
CID 53565889
4-(2,3-Dihydro-1,4-benzodioxin-5-ylmethyl)-2-(pyrazol-1-ylmethyl)morpholine
CID 53586265
2-[4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 56706900
1-[4-[(4-Methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 56780673
1-(4-Methylphenoxy)-3-[4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-2-ol
CID 56780674

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol?
The IUPAC name of 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol (CID 46991964) is 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol.
What is the SMILES notation for 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol?
The canonical SMILES for 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol is CCOc1cccc(CN(Cc2cnn(C)c2)CC(C)C)c1O.
What is the InChIKey of 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol?
The InChIKey is ODDALRPCTKVVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-5-23-17-8-6-7-16(18(17)22)13-21(10-14(2)3)12-15-9-19-20(4)11-15/h6-9,11,14,22H,5,10,12-13H2,1-4H3.
What are the key properties of 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol?
2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol has a molecular weight of 317.43 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[[2-methylpropyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenol is sourced from PubChem (CID 46991964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).