N,N-dioctyloctan-1-amine;3-methylphenol

C31H59NO — CID 174801839

IUPACN,N-dioctyloctan-1-amine;3-methylphenol
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.Cc1cccc(O)c1
InChIInChI=1S/C24H51N.C7H8O/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-6-3-2-4-7(8)5-6/h4-24H2,1-3H3;2-5,8H,1H3
InChIKeyKFJMYVZGCIWBHP-UHFFFAOYSA-N
MW461.82 g/mol
LogP10.07
Rot. Bonds21

About N,N-dioctyloctan-1-amine;3-methylphenol

N,N-dioctyloctan-1-amine;3-methylphenol (PubChem CID 174801839) has the molecular formula C31H59NO and a molecular weight of 461.82 g/mol. Its IUPAC name is N,N-dioctyloctan-1-amine;3-methylphenol.

Molecular Properties

Compound NameN,N-dioctyloctan-1-amine;3-methylphenol
PubChem CID174801839
Molecular FormulaC31H59NO
Molecular Weight461.82 g/mol
Exact Mass461.46
IUPAC NameN,N-dioctyloctan-1-amine;3-methylphenol
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.Cc1cccc(O)c1
InChIInChI=1S/C24H51N.C7H8O/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-6-3-2-4-7(8)5-6/h4-24H2,1-3H3;2-5,8H,1H3
InChIKeyKFJMYVZGCIWBHP-UHFFFAOYSA-N
XLogP10.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-decyl-N-[(3-methylphenyl)methyl]decan-1-amine
CID 6426056
ethane;pentane;1,3-xylene
CID 142052962
3-methylphenol
CID 67925627
3-methylphenol;4-tetradecoxyphenol
CID 70365130
3-(dioctylamino)phenol
CID 15734569
2,2-dimethylpropane;ethane;3-methylphenol;propane
CID 143588830
3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
CID 122596940
sodium 3-methylphenol
CID 21278687
N,N-dibutylbutan-1-amine;phenol
CID 172785095
carbanide;3-methylphenol;yttrium
CID 161376652
3-(N-hexadecylanilino)phenol
CID 21083116
benzene-1,3-diol;ethyl N,N-didecylcarbamate
CID 70629401

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyloctan-1-amine;3-methylphenol?
The IUPAC name of N,N-dioctyloctan-1-amine;3-methylphenol (CID 174801839) is N,N-dioctyloctan-1-amine;3-methylphenol.
What is the SMILES notation for N,N-dioctyloctan-1-amine;3-methylphenol?
The canonical SMILES for N,N-dioctyloctan-1-amine;3-methylphenol is CCCCCCCCN(CCCCCCCC)CCCCCCCC.Cc1cccc(O)c1.
What is the InChIKey of N,N-dioctyloctan-1-amine;3-methylphenol?
The InChIKey is KFJMYVZGCIWBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51N.C7H8O/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-6-3-2-4-7(8)5-6/h4-24H2,1-3H3;2-5,8H,1H3.
What are the key properties of N,N-dioctyloctan-1-amine;3-methylphenol?
N,N-dioctyloctan-1-amine;3-methylphenol has a molecular weight of 461.82 g/mol, XLogP of 10.07, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyloctan-1-amine;3-methylphenol is sourced from PubChem (CID 174801839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).