4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol

C26H37NO — CID 144931286

IUPAC4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol
SMILESCc1cc(C2(c3ccc(O)c(C)c3)CCCCCCCCCCC2)ccc1N
InChIInChI=1S/C26H37NO/c1-20-18-22(12-14-24(20)27)26(23-13-15-25(28)21(2)19-23)16-10-8-6-4-3-5-7-9-11-17-26/h12-15,18-19,28H,3-11,16-17,27H2,1-2H3
InChIKeyAZBSHSKODHGSBZ-UHFFFAOYSA-N
MW379.59 g/mol
LogP7.18
Rot. Bonds2

About 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol

4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol (PubChem CID 144931286) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol
PubChem CID144931286
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol
SMILESCc1cc(C2(c3ccc(O)c(C)c3)CCCCCCCCCCC2)ccc1N
InChIInChI=1S/C26H37NO/c1-20-18-22(12-14-24(20)27)26(23-13-15-25(28)21(2)19-23)16-10-8-6-4-3-5-7-9-11-17-26/h12-15,18-19,28H,3-11,16-17,27H2,1-2H3
InChIKeyAZBSHSKODHGSBZ-UHFFFAOYSA-N
XLogP7.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[1,4,4-tris(4-hydroxy-3-methylphenyl)cyclohexyl]phenol
CID 23454249
4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol;4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 159439965
N,2-dimethyl-4-[1-[3-methyl-4-(methylamino)phenyl]cyclohexyl]aniline
CID 21022914
4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclotetradecyl]-2,6-dimethylphenol
CID 154629594
4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylaniline
CID 1392676
1,2,3-trimethyl-5-[1-(3,4,5-trimethylphenyl)cyclohexyl]benzene
CID 21045052
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol
CID 139824515
methyl 3,3-bis(4-hydroxy-3-methylphenyl)cyclohexane-1-carboxylate
CID 139710732
3,5-dimethylaniline;4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
CID 139063676
4-[4-[8-[4,4-bis(4-hydroxy-3-methylphenyl)cyclohexyl]octyl]-1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol
CID 121241213
(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol
CID 70504514
4-[1-[4-hydroxy-3-(2-methylpropyl)phenyl]cyclohexyl]-2-(2-methylpropyl)phenol
CID 22003359

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol?
The IUPAC name of 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol (CID 144931286) is 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol.
What is the SMILES notation for 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol?
The canonical SMILES for 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol is Cc1cc(C2(c3ccc(O)c(C)c3)CCCCCCCCCCC2)ccc1N.
What is the InChIKey of 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol?
The InChIKey is AZBSHSKODHGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO/c1-20-18-22(12-14-24(20)27)26(23-13-15-25(28)21(2)19-23)16-10-8-6-4-3-5-7-9-11-17-26/h12-15,18-19,28H,3-11,16-17,27H2,1-2H3.
What are the key properties of 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol?
4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol has a molecular weight of 379.59 g/mol, XLogP of 7.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-amino-3-methylphenyl)cyclododecyl]-2-methylphenol is sourced from PubChem (CID 144931286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).