4-hexadecylaniline

C22H39N — CID 571906

IUPAC4-hexadecylaniline
SMILESCCCCCCCCCCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16,23H2,1H3
InChIKeyRBCCQATUVPNPGQ-UHFFFAOYSA-N
MW317.56 g/mol
LogP7.29
Rot. Bonds15

About 4-hexadecylaniline

4-hexadecylaniline (PubChem CID 571906) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is 4-hexadecylaniline.

Molecular Properties

Compound Name4-hexadecylaniline
PubChem CID571906
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC Name4-hexadecylaniline
SMILESCCCCCCCCCCCCCCCCc1ccc(N)cc1
InChIInChI=1S/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16,23H2,1H3
InChIKeyRBCCQATUVPNPGQ-UHFFFAOYSA-N
XLogP7.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 57.29
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-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
buta-1,3-diene;ethane;4-octylaniline
CID 143848294
4-[(4-dodecylphenyl)diazenyl]aniline
CID 142720328
1-butyl-4-nonylbenzene
CID 59545302
4-[1-[4-[18-[4-[1-(4-aminophenyl)hexyl]phenyl]octadecyl]phenyl]hexyl]aniline
CID 22919132
4-[1-[4-[14-[4-[1-(4-aminophenyl)dodecyl]phenyl]tetradecyl]phenyl]dodecyl]aniline
CID 22921067
4-[1-[4-[12-[4-[1-(4-aminophenyl)decyl]phenyl]dodecyl]phenyl]decyl]aniline
CID 22921197
4-[1-[4-[9-[4-[1-(4-aminophenyl)undecyl]phenyl]nonyl]phenyl]undecyl]aniline
CID 22919480
4-[1-[4-[5-[4-[1-(4-aminophenyl)hexyl]phenyl]pentyl]phenyl]hexyl]aniline
CID 22920456
4-[1-[4-[13-[4-[1-(4-aminophenyl)nonyl]phenyl]tridecyl]phenyl]nonyl]aniline
CID 22920846

Frequently Asked Questions

What is the IUPAC name of 4-hexadecylaniline?
The IUPAC name of 4-hexadecylaniline (CID 571906) is 4-hexadecylaniline.
What is the SMILES notation for 4-hexadecylaniline?
The canonical SMILES for 4-hexadecylaniline is CCCCCCCCCCCCCCCCc1ccc(N)cc1.
What is the InChIKey of 4-hexadecylaniline?
The InChIKey is RBCCQATUVPNPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-17-19-22(23)20-18-21/h17-20H,2-16,23H2,1H3.
What are the key properties of 4-hexadecylaniline?
4-hexadecylaniline has a molecular weight of 317.56 g/mol, XLogP of 7.29, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecylaniline is sourced from PubChem (CID 571906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).