4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol

C15H25N3O3 — CID 155403079

IUPAC4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol
SMILESCOC(CN1CCN(Cc2cc(N)ccc2O)CC1)OC
InChIInChI=1S/C15H25N3O3/c1-20-15(21-2)11-18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)19/h3-4,9,15,19H,5-8,10-11,16H2,1-2H3
InChIKeyQYJUNLCENSVPQL-UHFFFAOYSA-N
MW295.38 g/mol
LogP0.71
Rot. Bonds6

About 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol

4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol (PubChem CID 155403079) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol
PubChem CID155403079
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol
SMILESCOC(CN1CCN(Cc2cc(N)ccc2O)CC1)OC
InChIInChI=1S/C15H25N3O3/c1-20-15(21-2)11-18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)19/h3-4,9,15,19H,5-8,10-11,16H2,1-2H3
InChIKeyQYJUNLCENSVPQL-UHFFFAOYSA-N
XLogP0.71
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
4-amino-2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106586086
4-amino-2-(1,3-dihydroisoindol-2-ylmethyl)phenol
CID 55050237
N-[[1-[(5-amino-2-hydroxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 102736031
5-amino-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 117219401
4-amino-2-[(2,6-dimethylmorpholin-4-yl)methyl]phenol
CID 43375473
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
methyl 3-[4-[(2-hydroxy-5-nitrophenyl)methyl]piperazin-1-yl]-2-methylpropanoate
CID 155737281
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol (CID 155403079) is 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol is COC(CN1CCN(Cc2cc(N)ccc2O)CC1)OC.
What is the InChIKey of 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol?
The InChIKey is QYJUNLCENSVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-20-15(21-2)11-18-7-5-17(6-8-18)10-12-9-13(16)3-4-14(12)19/h3-4,9,15,19H,5-8,10-11,16H2,1-2H3.
What are the key properties of 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol?
4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol has a molecular weight of 295.38 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 155403079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).