4-[(4-octadecylphenyl)methyl]aniline

C31H49N — CID 67687267

IUPAC4-[(4-octadecylphenyl)methyl]aniline
SMILESCCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C31H49N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-21-29(22-20-28)27-30-23-25-31(32)26-24-30/h19-26H,2-18,27,32H2,1H3
InChIKeyFHPORXICBUSWRU-UHFFFAOYSA-N
MW435.74 g/mol
LogP9.66
Rot. Bonds19

About 4-[(4-octadecylphenyl)methyl]aniline

4-[(4-octadecylphenyl)methyl]aniline (PubChem CID 67687267) has the molecular formula C31H49N and a molecular weight of 435.74 g/mol. Its IUPAC name is 4-[(4-octadecylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(4-octadecylphenyl)methyl]aniline
PubChem CID67687267
Molecular FormulaC31H49N
Molecular Weight435.74 g/mol
Exact Mass435.39
IUPAC Name4-[(4-octadecylphenyl)methyl]aniline
SMILESCCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C31H49N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-21-29(22-20-28)27-30-23-25-31(32)26-24-30/h19-26H,2-18,27,32H2,1H3
InChIKeyFHPORXICBUSWRU-UHFFFAOYSA-N
XLogP9.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 59.66
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

4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
1,4-dibromobenzene;4-hexylaniline;4-hexyl-N-[4-[(4-hexylphenyl)methyl]phenyl]aniline
CID 159548362
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
buta-1,3-diene;ethane;4-octylaniline
CID 143848294
4-[[4-[6-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexyl]-3-hexylphenyl]methyl]aniline
CID 22920742
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-heptylphenyl]hexadecyl]-3-heptylphenyl]methyl]aniline
CID 22919252
4-[[4-[4-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]butyl]-3-hexylphenyl]methyl]aniline
CID 22919150
4-[[4-[16-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]hexadecyl]-3-hexylphenyl]methyl]aniline
CID 22920948
4-[[4-[17-[4-[(4-aminophenyl)methyl]-2-hexylphenyl]heptadecyl]-3-hexylphenyl]methyl]aniline
CID 22919371
4-[[4-[4-[4-[(4-aminophenyl)methyl]-3-hexylphenyl]butyl]-2-hexylphenyl]methyl]aniline
CID 22919512

Frequently Asked Questions

What is the IUPAC name of 4-[(4-octadecylphenyl)methyl]aniline?
The IUPAC name of 4-[(4-octadecylphenyl)methyl]aniline (CID 67687267) is 4-[(4-octadecylphenyl)methyl]aniline.
What is the SMILES notation for 4-[(4-octadecylphenyl)methyl]aniline?
The canonical SMILES for 4-[(4-octadecylphenyl)methyl]aniline is CCCCCCCCCCCCCCCCCCc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-octadecylphenyl)methyl]aniline?
The InChIKey is FHPORXICBUSWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28-19-21-29(22-20-28)27-30-23-25-31(32)26-24-30/h19-26H,2-18,27,32H2,1H3.
What are the key properties of 4-[(4-octadecylphenyl)methyl]aniline?
4-[(4-octadecylphenyl)methyl]aniline has a molecular weight of 435.74 g/mol, XLogP of 9.66, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-octadecylphenyl)methyl]aniline is sourced from PubChem (CID 67687267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).