N-benzyl-3,5-dimethylaniline;octadecanoic acid

C33H53NO2 — CID 174300121

IUPACN-benzyl-3,5-dimethylaniline;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Cc1cc(C)cc(NCc2ccccc2)c1
InChIInChI=1S/C18H36O2.C15H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12-8-13(2)10-15(9-12)16-11-14-6-4-3-5-7-14/h2-17H2,1H3,(H,19,20);3-10,16H,11H2,1-2H3
InChIKeyQILKYXRTUXNGDF-UHFFFAOYSA-N
MW495.79 g/mol
LogP10.25
Rot. Bonds19

About N-benzyl-3,5-dimethylaniline;octadecanoic acid

N-benzyl-3,5-dimethylaniline;octadecanoic acid (PubChem CID 174300121) has the molecular formula C33H53NO2 and a molecular weight of 495.79 g/mol. Its IUPAC name is N-benzyl-3,5-dimethylaniline;octadecanoic acid.

Molecular Properties

Compound NameN-benzyl-3,5-dimethylaniline;octadecanoic acid
PubChem CID174300121
Molecular FormulaC33H53NO2
Molecular Weight495.79 g/mol
Exact Mass495.41
IUPAC NameN-benzyl-3,5-dimethylaniline;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.Cc1cc(C)cc(NCc2ccccc2)c1
InChIInChI=1S/C18H36O2.C15H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12-8-13(2)10-15(9-12)16-11-14-6-4-3-5-7-14/h2-17H2,1H3,(H,19,20);3-10,16H,11H2,1-2H3
InChIKeyQILKYXRTUXNGDF-UHFFFAOYSA-N
XLogP10.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.79
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,5-dimethylaniline;octadecanoic acid?
The IUPAC name of N-benzyl-3,5-dimethylaniline;octadecanoic acid (CID 174300121) is N-benzyl-3,5-dimethylaniline;octadecanoic acid.
What is the SMILES notation for N-benzyl-3,5-dimethylaniline;octadecanoic acid?
The canonical SMILES for N-benzyl-3,5-dimethylaniline;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.Cc1cc(C)cc(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3,5-dimethylaniline;octadecanoic acid?
The InChIKey is QILKYXRTUXNGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C15H17N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-12-8-13(2)10-15(9-12)16-11-14-6-4-3-5-7-14/h2-17H2,1H3,(H,19,20);3-10,16H,11H2,1-2H3.
What are the key properties of N-benzyl-3,5-dimethylaniline;octadecanoic acid?
N-benzyl-3,5-dimethylaniline;octadecanoic acid has a molecular weight of 495.79 g/mol, XLogP of 10.25, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,5-dimethylaniline;octadecanoic acid is sourced from PubChem (CID 174300121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).