4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol

C15H25N3O2 — CID 16789742

IUPAC4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol
SMILESCN1CCC(N(C)C(CN)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H25N3O2/c1-17-7-5-12(6-8-17)18(2)13(10-16)11-3-4-14(19)15(20)9-11/h3-4,9,12-13,19-20H,5-8,10,16H2,1-2H3
InChIKeyIWKUOBSBAHXGIY-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.12
Rot. Bonds4

About 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol

4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol (PubChem CID 16789742) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol
PubChem CID16789742
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol
SMILESCN1CCC(N(C)C(CN)c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C15H25N3O2/c1-17-7-5-12(6-8-17)18(2)13(10-16)11-3-4-14(19)15(20)9-11/h3-4,9,12-13,19-20H,5-8,10,16H2,1-2H3
InChIKeyIWKUOBSBAHXGIY-UHFFFAOYSA-N
XLogP1.12
TPSA72.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyclopropylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 79968413
N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43089504
N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 63050917
N-cyclopropyl-N-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
CID 62096356
N-cyclopentyl-N-methyl-1-(1-methyl-2,3-dihydroindol-5-yl)ethane-1,2-diamine
CID 62096530
1-(5-bromofuran-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 16783175
N-cyclopropyl-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43264750
2-[1-[methyl-(1-methylpiperidin-4-yl)amino]propyl]phenol
CID 82975221
1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 102838105
1-(4,5-dibromofuran-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 62085568
1-(3-chloro-4-methylphenyl)-N-(1-ethylpiperidin-4-yl)-N-methylethane-1,2-diamine
CID 106817357
N-cyclohexyl-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 16783993

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol (CID 16789742) is 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol is CN1CCC(N(C)C(CN)c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol?
The InChIKey is IWKUOBSBAHXGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-17-7-5-12(6-8-17)18(2)13(10-16)11-3-4-14(19)15(20)9-11/h3-4,9,12-13,19-20H,5-8,10,16H2,1-2H3.
What are the key properties of 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol?
4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol has a molecular weight of 279.38 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 16789742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).