4-[4-(octadecylamino)phenyl]aniline

C30H48N2 — CID 102249845

IUPAC4-[4-(octadecylamino)phenyl]aniline
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C30H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-30-24-20-28(21-25-30)27-18-22-29(31)23-19-27/h18-25,32H,2-17,26,31H2,1H3
InChIKeyRWBDGUZIKBOHTC-UHFFFAOYSA-N
MW436.73 g/mol
LogP9.61
Rot. Bonds19

About 4-[4-(octadecylamino)phenyl]aniline

4-[4-(octadecylamino)phenyl]aniline (PubChem CID 102249845) has the molecular formula C30H48N2 and a molecular weight of 436.73 g/mol. Its IUPAC name is 4-[4-(octadecylamino)phenyl]aniline.

Molecular Properties

Compound Name4-[4-(octadecylamino)phenyl]aniline
PubChem CID102249845
Molecular FormulaC30H48N2
Molecular Weight436.73 g/mol
Exact Mass436.38
IUPAC Name4-[4-(octadecylamino)phenyl]aniline
SMILESCCCCCCCCCCCCCCCCCCNc1ccc(-c2ccc(N)cc2)cc1
InChIInChI=1S/C30H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-30-24-20-28(21-25-30)27-18-22-29(31)23-19-27/h18-25,32H,2-17,26,31H2,1H3
InChIKeyRWBDGUZIKBOHTC-UHFFFAOYSA-N
XLogP9.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 59.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-octylaniline
CID 11816856
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
4-fluoro-N-heptylaniline
CID 43129312
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
2-(dodecylamino)-5-[4-(dodecylamino)phenyl]cyclohepta-2,4,6-trien-1-one
CID 101207147
4-N-(6-methylheptyl)benzene-1,4-diamine
CID 141141781
N-nonadecylaniline
CID 54509054
4-[4-(butylamino)phenyl]sulfonylaniline
CID 73012667
4-N-(3-butylsulfonylpropyl)benzene-1,4-diamine
CID 58586711
4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
3-N-octadecylbenzene-1,3-diamine
CID 154090035
N-heptylaniline;hydrate
CID 174886464

Frequently Asked Questions

What is the IUPAC name of 4-[4-(octadecylamino)phenyl]aniline?
The IUPAC name of 4-[4-(octadecylamino)phenyl]aniline (CID 102249845) is 4-[4-(octadecylamino)phenyl]aniline.
What is the SMILES notation for 4-[4-(octadecylamino)phenyl]aniline?
The canonical SMILES for 4-[4-(octadecylamino)phenyl]aniline is CCCCCCCCCCCCCCCCCCNc1ccc(-c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[4-(octadecylamino)phenyl]aniline?
The InChIKey is RWBDGUZIKBOHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-32-30-24-20-28(21-25-30)27-18-22-29(31)23-19-27/h18-25,32H,2-17,26,31H2,1H3.
What are the key properties of 4-[4-(octadecylamino)phenyl]aniline?
4-[4-(octadecylamino)phenyl]aniline has a molecular weight of 436.73 g/mol, XLogP of 9.61, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(octadecylamino)phenyl]aniline is sourced from PubChem (CID 102249845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).