2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol

C17H21NO2 — CID 107711112

IUPAC2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCc1ccc([C@H](C)NC(C)c2c(O)cccc2O)cc1
InChIInChI=1S/C17H21NO2/c1-11-7-9-14(10-8-11)12(2)18-13(3)17-15(19)5-4-6-16(17)20/h4-10,12-13,18-20H,1-3H3/t12-,13?/m0/s1
InChIKeyHKTOPWBWPXJSHZ-UEWDXFNNSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds4

About 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol

2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol (PubChem CID 107711112) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol
PubChem CID107711112
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCc1ccc([C@H](C)NC(C)c2c(O)cccc2O)cc1
InChIInChI=1S/C17H21NO2/c1-11-7-9-14(10-8-11)12(2)18-13(3)17-15(19)5-4-6-16(17)20/h4-10,12-13,18-20H,1-3H3/t12-,13?/m0/s1
InChIKeyHKTOPWBWPXJSHZ-UEWDXFNNSA-N
XLogP3.82
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 54863165
2-[1-[1-(3-chlorophenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107710455
3-methoxy-2-[(1S)-1-[[(1S)-1-phenylethyl]amino]ethyl]phenol
CID 14643101
N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
(1S)-N-[1-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81355634
N-[(1R)-1-(3-chlorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81366687
2-[1-(2,6-dihydroxyphenyl)ethylamino]propanamide
CID 107710565
2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]propyl]phenol
CID 81356961
5-fluoro-2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]phenol
CID 81350079
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,3-diol
CID 107710552
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 79236229

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol (CID 107711112) is 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol is Cc1ccc([C@H](C)NC(C)c2c(O)cccc2O)cc1.
What is the InChIKey of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol?
The InChIKey is HKTOPWBWPXJSHZ-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-7-9-14(10-8-11)12(2)18-13(3)17-15(19)5-4-6-16(17)20/h4-10,12-13,18-20H,1-3H3/t12-,13?/m0/s1.
What are the key properties of 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol?
2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol has a molecular weight of 271.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-1-(4-methylphenyl)ethyl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).