3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol

C17H21NO3 — CID 61319932

IUPAC3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol
SMILESCc1ccc(OCC(C)NCc2cccc(O)c2O)cc1
InChIInChI=1S/C17H21NO3/c1-12-6-8-15(9-7-12)21-11-13(2)18-10-14-4-3-5-16(19)17(14)20/h3-9,13,18-20H,10-11H2,1-2H3
InChIKeyAZHNAUIYAYCMNY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.96
Rot. Bonds6

About 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol

3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol (PubChem CID 61319932) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol
PubChem CID61319932
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol
SMILESCc1ccc(OCC(C)NCc2cccc(O)c2O)cc1
InChIInChI=1S/C17H21NO3/c1-12-6-8-15(9-7-12)21-11-13(2)18-10-14-4-3-5-16(19)17(14)20/h3-9,13,18-20H,10-11H2,1-2H3
InChIKeyAZHNAUIYAYCMNY-UHFFFAOYSA-N
XLogP2.96
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]phenol
CID 107685692
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 63452448
N-[(2-chloro-6-fluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 63452789
N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 102615548
3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81370718
1-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)propan-2-amine
CID 61167930
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
2-(2-chlorophenyl)-N-[1-(4-methylphenoxy)propan-2-yl]acetamide
CID 133166961
6-[1-(4-methylphenoxy)propan-2-ylamino]hexan-1-ol
CID 107703257
N-[(3,4-difluorophenyl)methyl]-1-(4-methylphenoxy)propan-2-amine
CID 61167924
(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
CID 81430543

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol (CID 61319932) is 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol is Cc1ccc(OCC(C)NCc2cccc(O)c2O)cc1.
What is the InChIKey of 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol?
The InChIKey is AZHNAUIYAYCMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-6-8-15(9-7-12)21-11-13(2)18-10-14-4-3-5-16(19)17(14)20/h3-9,13,18-20H,10-11H2,1-2H3.
What are the key properties of 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol?
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol has a molecular weight of 287.36 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61319932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).