2-[(4-butylanilino)methyl]-4-methylphenol

C18H23NO — CID 63326661

IUPAC2-[(4-butylanilino)methyl]-4-methylphenol
SMILESCCCCc1ccc(NCc2cc(C)ccc2O)cc1
InChIInChI=1S/C18H23NO/c1-3-4-5-15-7-9-17(10-8-15)19-13-16-12-14(2)6-11-18(16)20/h6-12,19-20H,3-5,13H2,1-2H3
InChIKeyNNVHSJAAMKLEMD-UHFFFAOYSA-N
MW269.39 g/mol
LogP4.66
Rot. Bonds6

About 2-[(4-butylanilino)methyl]-4-methylphenol

2-[(4-butylanilino)methyl]-4-methylphenol (PubChem CID 63326661) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-[(4-butylanilino)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(4-butylanilino)methyl]-4-methylphenol
PubChem CID63326661
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name2-[(4-butylanilino)methyl]-4-methylphenol
SMILESCCCCc1ccc(NCc2cc(C)ccc2O)cc1
InChIInChI=1S/C18H23NO/c1-3-4-5-15-7-9-17(10-8-15)19-13-16-12-14(2)6-11-18(16)20/h6-12,19-20H,3-5,13H2,1-2H3
InChIKeyNNVHSJAAMKLEMD-UHFFFAOYSA-N
XLogP4.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.66
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-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
[4-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]methanesulfonamide
CID 63324512
N-[(2,5-dimethylphenyl)methyl]-4-propylaniline
CID 55198828
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
4-fluoro-2-[(4-propylanilino)methyl]phenol
CID 103947766
2-[[4-(diethylamino)anilino]methyl]-4-methylphenol
CID 63326694
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
CID 28932398
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
N-[(2,4-dimethylphenyl)methyl]-4-propylaniline
CID 28533928
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424
2-[1-(4-butylanilino)ethyl]-4-methylphenol
CID 43504758
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylanilino)methyl]-4-methylphenol?
The IUPAC name of 2-[(4-butylanilino)methyl]-4-methylphenol (CID 63326661) is 2-[(4-butylanilino)methyl]-4-methylphenol.
What is the SMILES notation for 2-[(4-butylanilino)methyl]-4-methylphenol?
The canonical SMILES for 2-[(4-butylanilino)methyl]-4-methylphenol is CCCCc1ccc(NCc2cc(C)ccc2O)cc1.
What is the InChIKey of 2-[(4-butylanilino)methyl]-4-methylphenol?
The InChIKey is NNVHSJAAMKLEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-3-4-5-15-7-9-17(10-8-15)19-13-16-12-14(2)6-11-18(16)20/h6-12,19-20H,3-5,13H2,1-2H3.
What are the key properties of 2-[(4-butylanilino)methyl]-4-methylphenol?
2-[(4-butylanilino)methyl]-4-methylphenol has a molecular weight of 269.39 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylanilino)methyl]-4-methylphenol is sourced from PubChem (CID 63326661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).