4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol

C21H29NO — CID 155536687

IUPAC4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol
SMILESCCCC(CCC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIInChI=1S/C21H29NO/c1-5-11-21(12-6-2,17-7-9-19(22)15(3)13-17)18-8-10-20(23)16(4)14-18/h7-10,13-14,23H,5-6,11-12,22H2,1-4H3
InChIKeyZXIJQUDVFWUYHK-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.48
Rot. Bonds6

About 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol

4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol (PubChem CID 155536687) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol
PubChem CID155536687
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol
SMILESCCCC(CCC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIInChI=1S/C21H29NO/c1-5-11-21(12-6-2,17-7-9-19(22)15(3)13-17)18-8-10-20(23)16(4)14-18/h7-10,13-14,23H,5-6,11-12,22H2,1-4H3
InChIKeyZXIJQUDVFWUYHK-UHFFFAOYSA-N
XLogP5.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol?
The IUPAC name of 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol (CID 155536687) is 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol.
What is the SMILES notation for 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol?
The canonical SMILES for 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol is CCCC(CCC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol?
The InChIKey is ZXIJQUDVFWUYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-11-21(12-6-2,17-7-9-19(22)15(3)13-17)18-8-10-20(23)16(4)14-18/h7-10,13-14,23H,5-6,11-12,22H2,1-4H3.
What are the key properties of 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol?
4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol has a molecular weight of 311.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-3-methylphenyl)heptan-4-yl]-2-methylphenol is sourced from PubChem (CID 155536687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).