2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol

C33H40N2O3 — CID 167564894

IUPAC2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
SMILESCOc1ccccc1NCc1cc(C)ccc1O.Cc1ccc(O)c(CNc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C18H23NO.C15H17NO2/c1-13-9-10-17(20)14(11-13)12-19-16-8-6-5-7-15(16)18(2,3)4;1-11-7-8-14(17)12(9-11)10-16-13-5-3-4-6-15(13)18-2/h5-11,19-20H,12H2,1-4H3;3-9,16-17H,10H2,1-2H3
InChIKeyFDKLQZSQGIAZPG-UHFFFAOYSA-N
MW512.69 g/mol
LogP7.93
Rot. Bonds7

About 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol

2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol (PubChem CID 167564894) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
PubChem CID167564894
Molecular FormulaC33H40N2O3
Molecular Weight512.69 g/mol
Exact Mass512.30
IUPAC Name2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol
SMILESCOc1ccccc1NCc1cc(C)ccc1O.Cc1ccc(O)c(CNc2ccccc2C(C)(C)C)c1
InChIInChI=1S/C18H23NO.C15H17NO2/c1-13-9-10-17(20)14(11-13)12-19-16-8-6-5-7-15(16)18(2,3)4;1-11-7-8-14(17)12(9-11)10-16-13-5-3-4-6-15(13)18-2/h5-11,19-20H,12H2,1-4H3;3-9,16-17H,10H2,1-2H3
InChIKeyFDKLQZSQGIAZPG-UHFFFAOYSA-N
XLogP7.93
TPSA73.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-tert-butylanilino)methyl]-4-fluorophenol
CID 107694289
2-[(2-ethoxyanilino)methyl]-4-methylphenol
CID 63323369
3-[(2-hydroxy-5-methylphenyl)methylamino]-4-methoxybenzoic acid
CID 63743460
2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
CID 63323505
1-(2-tert-butylphenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 108991730
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977
2-ethoxy-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408609
2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
CID 105371074
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
N-[(2-ethylphenyl)methyl]-2-methoxyaniline
CID 62391032
4-[(2-methoxyphenyl)methylamino]-2,5-dimethylphenol
CID 106954073
4-[(2-methoxyanilino)methyl]-2,6-dimethylphenol
CID 28932228

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol?
The IUPAC name of 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol (CID 167564894) is 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol is COc1ccccc1NCc1cc(C)ccc1O.Cc1ccc(O)c(CNc2ccccc2C(C)(C)C)c1.
What is the InChIKey of 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol?
The InChIKey is FDKLQZSQGIAZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.C15H17NO2/c1-13-9-10-17(20)14(11-13)12-19-16-8-6-5-7-15(16)18(2,3)4;1-11-7-8-14(17)12(9-11)10-16-13-5-3-4-6-15(13)18-2/h5-11,19-20H,12H2,1-4H3;3-9,16-17H,10H2,1-2H3.
What are the key properties of 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol?
2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol has a molecular weight of 512.69 g/mol, XLogP of 7.93, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylanilino)methyl]-4-methylphenol;2-[(2-methoxyanilino)methyl]-4-methylphenol is sourced from PubChem (CID 167564894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).