2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol

C17H20ClNO2 — CID 115951671

IUPAC2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
SMILESCCC(C)Oc1cccc(NCc2cccc(Cl)c2O)c1
InChIInChI=1S/C17H20ClNO2/c1-3-12(2)21-15-8-5-7-14(10-15)19-11-13-6-4-9-16(18)17(13)20/h4-10,12,19-20H,3,11H2,1-2H3
InChIKeyBKARXPMBXHZJLK-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.84
Rot. Bonds6

About 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol

2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol (PubChem CID 115951671) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol.

Molecular Properties

Compound Name2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
PubChem CID115951671
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
SMILESCCC(C)Oc1cccc(NCc2cccc(Cl)c2O)c1
InChIInChI=1S/C17H20ClNO2/c1-3-12(2)21-15-8-5-7-14(10-15)19-11-13-6-4-9-16(18)17(13)20/h4-10,12,19-20H,3,11H2,1-2H3
InChIKeyBKARXPMBXHZJLK-UHFFFAOYSA-N
XLogP4.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
CID 63478157
4-[(3-butan-2-yloxyanilino)methyl]-2-chlorophenol
CID 62325034
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
CID 66160759
3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
CID 63477988
6-[(3-butan-2-yloxyanilino)methyl]pyridin-3-ol
CID 79794177
3-(3-butan-2-yloxyanilino)-2,2-dimethylpropanoic acid
CID 79624884
1-(3-butan-2-yloxyanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 62328410
2-(3-butan-2-yloxyanilino)-N-methylacetamide
CID 54830374

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol?
The IUPAC name of 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol (CID 115951671) is 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol.
What is the SMILES notation for 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol?
The canonical SMILES for 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol is CCC(C)Oc1cccc(NCc2cccc(Cl)c2O)c1.
What is the InChIKey of 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol?
The InChIKey is BKARXPMBXHZJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-12(2)21-15-8-5-7-14(10-15)19-11-13-6-4-9-16(18)17(13)20/h4-10,12,19-20H,3,11H2,1-2H3.
What are the key properties of 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol?
2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol has a molecular weight of 305.81 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol is sourced from PubChem (CID 115951671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).