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

C17H21NO2 — CID 81363535

IUPAC2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol
SMILESCc1cccc([C@H](C)NC(C)c2cc(O)ccc2O)c1
InChIInChI=1S/C17H21NO2/c1-11-5-4-6-14(9-11)12(2)18-13(3)16-10-15(19)7-8-17(16)20/h4-10,12-13,18-20H,1-3H3/t12-,13?/m0/s1
InChIKeyDTMVXJXZXACQOB-UEWDXFNNSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds4

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

2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol (PubChem CID 81363535) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol
PubChem CID81363535
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol
SMILESCc1cccc([C@H](C)NC(C)c2cc(O)ccc2O)c1
InChIInChI=1S/C17H21NO2/c1-11-5-4-6-14(9-11)12(2)18-13(3)16-10-15(19)7-8-17(16)20/h4-10,12-13,18-20H,1-3H3/t12-,13?/m0/s1
InChIKeyDTMVXJXZXACQOB-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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
2-methoxy-4-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]phenol
CID 81367090
1-(4-methylphenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 54863165
2-[1-[[(1R)-1-(2-bromophenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81378471
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(3-methylphenyl)ethanamine
CID 81378602
2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
CID 81399035
4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol
CID 81405986
2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43204592
N-[(1R)-1-(3-methylphenyl)ethyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 81369437
(1S)-N-[1-(2,5-dichlorophenyl)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360674
(1R)-1-(4-fluorophenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 81350639
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol (CID 81363535) is 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol is Cc1cccc([C@H](C)NC(C)c2cc(O)ccc2O)c1.
What is the InChIKey of 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol?
The InChIKey is DTMVXJXZXACQOB-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-5-4-6-14(9-11)12(2)18-13(3)16-10-15(19)7-8-17(16)20/h4-10,12-13,18-20H,1-3H3/t12-,13?/m0/s1.
What are the key properties of 2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol?
2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-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-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 81363535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).