4-[(2-nonadecan-4-ylphenyl)methyl]aniline

C32H51N — CID 154511143

IUPAC4-[(2-nonadecan-4-ylphenyl)methyl]aniline
SMILESCCCCCCCCCCCCCCCC(CCC)c1ccccc1Cc1ccc(N)cc1
InChIInChI=1S/C32H51N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-29(19-4-2)32-22-18-17-21-30(32)27-28-23-25-31(33)26-24-28/h17-18,21-26,29H,3-16,19-20,27,33H2,1-2H3
InChIKeyDBRUTBIMXRMIAF-UHFFFAOYSA-N
MW449.77 g/mol
LogP10.22
Rot. Bonds19

About 4-[(2-nonadecan-4-ylphenyl)methyl]aniline

4-[(2-nonadecan-4-ylphenyl)methyl]aniline (PubChem CID 154511143) has the molecular formula C32H51N and a molecular weight of 449.77 g/mol. Its IUPAC name is 4-[(2-nonadecan-4-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(2-nonadecan-4-ylphenyl)methyl]aniline
PubChem CID154511143
Molecular FormulaC32H51N
Molecular Weight449.77 g/mol
Exact Mass449.40
IUPAC Name4-[(2-nonadecan-4-ylphenyl)methyl]aniline
SMILESCCCCCCCCCCCCCCCC(CCC)c1ccccc1Cc1ccc(N)cc1
InChIInChI=1S/C32H51N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-29(19-4-2)32-22-18-17-21-30(32)27-28-23-25-31(33)26-24-28/h17-18,21-26,29H,3-16,19-20,27,33H2,1-2H3
InChIKeyDBRUTBIMXRMIAF-UHFFFAOYSA-N
XLogP10.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.77
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-icosan-9-ylaniline
CID 22408958
4-[[2-[bis[2-[(4-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]aniline
CID 70388801
4-[[4-[3-[2-[4-[(4-amino-2-methylphenyl)methyl]phenyl]ethyl]tridecyl]phenyl]methyl]-3-methylaniline
CID 22920346
1-octacosan-4-ylnaphthalene
CID 54149804
1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859
(2-dodecan-4-ylphenyl)-trimethylazanium
CID 155776713
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
CID 161487195
2-pentadecan-6-ylphenol
CID 66865451
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
4-[[4-[8-[4-[(4-aminophenyl)methyl]-3-heptylphenyl]octyl]-2-heptylphenyl]methyl]aniline
CID 22919636
4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
CID 22919512
(2-dodecan-5-ylphenyl)methylphosphonic acid
CID 23341409

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nonadecan-4-ylphenyl)methyl]aniline?
The IUPAC name of 4-[(2-nonadecan-4-ylphenyl)methyl]aniline (CID 154511143) is 4-[(2-nonadecan-4-ylphenyl)methyl]aniline.
What is the SMILES notation for 4-[(2-nonadecan-4-ylphenyl)methyl]aniline?
The canonical SMILES for 4-[(2-nonadecan-4-ylphenyl)methyl]aniline is CCCCCCCCCCCCCCCC(CCC)c1ccccc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[(2-nonadecan-4-ylphenyl)methyl]aniline?
The InChIKey is DBRUTBIMXRMIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-29(19-4-2)32-22-18-17-21-30(32)27-28-23-25-31(33)26-24-28/h17-18,21-26,29H,3-16,19-20,27,33H2,1-2H3.
What are the key properties of 4-[(2-nonadecan-4-ylphenyl)methyl]aniline?
4-[(2-nonadecan-4-ylphenyl)methyl]aniline has a molecular weight of 449.77 g/mol, XLogP of 10.22, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nonadecan-4-ylphenyl)methyl]aniline is sourced from PubChem (CID 154511143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).