2,3-dihexadecyl-N-phenylaniline

C44H75N — CID 139699998

IUPAC2,3-dihexadecyl-N-phenylaniline
SMILESCCCCCCCCCCCCCCCCc1cccc(Nc2ccccc2)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-35-41-36-34-40-44(45-42-37-31-29-32-38-42)43(41)39-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31-32,34,36-38,40,45H,3-28,30,33,35,39H2,1-2H3
InChIKeyVZQRHPDBRVDIPN-UHFFFAOYSA-N
MW618.09 g/mol
LogP15.48
Rot. Bonds32

About 2,3-dihexadecyl-N-phenylaniline

2,3-dihexadecyl-N-phenylaniline (PubChem CID 139699998) has the molecular formula C44H75N and a molecular weight of 618.09 g/mol. Its IUPAC name is 2,3-dihexadecyl-N-phenylaniline.

Molecular Properties

Compound Name2,3-dihexadecyl-N-phenylaniline
PubChem CID139699998
Molecular FormulaC44H75N
Molecular Weight618.09 g/mol
Exact Mass617.59
IUPAC Name2,3-dihexadecyl-N-phenylaniline
SMILESCCCCCCCCCCCCCCCCc1cccc(Nc2ccccc2)c1CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-35-41-36-34-40-44(45-42-37-31-29-32-38-42)43(41)39-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31-32,34,36-38,40,45H,3-28,30,33,35,39H2,1-2H3
InChIKeyVZQRHPDBRVDIPN-UHFFFAOYSA-N
XLogP15.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.09
LogP ≤ 515.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2,3-di(nonyl)phenyl]-2,3-di(nonyl)aniline
CID 89444406
2-pentyl-N-phenylaniline
CID 20516677
(2,3-didodecylphenyl)carbamic acid
CID 151626949
(2,3-dihexylphenyl)carbamic acid
CID 67251451
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
[2,3-di(nonyl)phenyl]urea
CID 175243703
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
N-(2-dodecylphenyl)-1-heptylnaphthalen-2-amine
CID 70635504
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexadecyl-N-phenylaniline?
The IUPAC name of 2,3-dihexadecyl-N-phenylaniline (CID 139699998) is 2,3-dihexadecyl-N-phenylaniline.
What is the SMILES notation for 2,3-dihexadecyl-N-phenylaniline?
The canonical SMILES for 2,3-dihexadecyl-N-phenylaniline is CCCCCCCCCCCCCCCCc1cccc(Nc2ccccc2)c1CCCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-dihexadecyl-N-phenylaniline?
The InChIKey is VZQRHPDBRVDIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-35-41-36-34-40-44(45-42-37-31-29-32-38-42)43(41)39-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29,31-32,34,36-38,40,45H,3-28,30,33,35,39H2,1-2H3.
What are the key properties of 2,3-dihexadecyl-N-phenylaniline?
2,3-dihexadecyl-N-phenylaniline has a molecular weight of 618.09 g/mol, XLogP of 15.48, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexadecyl-N-phenylaniline is sourced from PubChem (CID 139699998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).