4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol

C17H21NO — CID 81360761

IUPAC4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1cccc([C@H](C)NCc2cc(C)ccc2O)c1
InChIInChI=1S/C17H21NO/c1-12-5-4-6-15(9-12)14(3)18-11-16-10-13(2)7-8-17(16)19/h4-10,14,18-19H,11H2,1-3H3/t14-/m0/s1
InChIKeyJQDYDGHMKZQKQO-AWEZNQCLSA-N
MW255.36 g/mol
LogP3.86
Rot. Bonds4

About 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol

4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol (PubChem CID 81360761) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
PubChem CID81360761
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
SMILESCc1cccc([C@H](C)NCc2cc(C)ccc2O)c1
InChIInChI=1S/C17H21NO/c1-12-5-4-6-15(9-12)14(3)18-11-16-10-13(2)7-8-17(16)19/h4-10,14,18-19H,11H2,1-3H3/t14-/m0/s1
InChIKeyJQDYDGHMKZQKQO-AWEZNQCLSA-N
XLogP3.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-(3-hydroxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324815
4-fluoro-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 107694502
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
2-[[1-(4-ethylphenyl)ethylamino]methyl]-4-methylphenol
CID 63327164
(1R)-N-[(2-methoxy-5-methylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363923
2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
CID 81371547
2-chloro-6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 103940649
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
2-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-4-methylphenol
CID 63324555
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977
4-methyl-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 63327011
2-methoxy-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81364019

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol (CID 81360761) is 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol is Cc1cccc([C@H](C)NCc2cc(C)ccc2O)c1.
What is the InChIKey of 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
The InChIKey is JQDYDGHMKZQKQO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO/c1-12-5-4-6-15(9-12)14(3)18-11-16-10-13(2)7-8-17(16)19/h4-10,14,18-19H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol?
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol has a molecular weight of 255.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 81360761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).