N-bromo-4-hexadecyl-N,2,3-trimethylaniline

C25H44BrN — CID 175387545

IUPACN-bromo-4-hexadecyl-N,2,3-trimethylaniline
SMILESCCCCCCCCCCCCCCCCc1ccc(N(C)Br)c(C)c1C
InChIInChI=1S/C25H44BrN/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25(27(4)26)23(3)22(24)2/h20-21H,5-19H2,1-4H3
InChIKeyNNHJNOSRYBLDIB-UHFFFAOYSA-N
MW438.54 g/mol
LogP9.07
Rot. Bonds16

About N-bromo-4-hexadecyl-N,2,3-trimethylaniline

N-bromo-4-hexadecyl-N,2,3-trimethylaniline (PubChem CID 175387545) has the molecular formula C25H44BrN and a molecular weight of 438.54 g/mol. Its IUPAC name is N-bromo-4-hexadecyl-N,2,3-trimethylaniline.

Molecular Properties

Compound NameN-bromo-4-hexadecyl-N,2,3-trimethylaniline
PubChem CID175387545
Molecular FormulaC25H44BrN
Molecular Weight438.54 g/mol
Exact Mass437.27
IUPAC NameN-bromo-4-hexadecyl-N,2,3-trimethylaniline
SMILESCCCCCCCCCCCCCCCCc1ccc(N(C)Br)c(C)c1C
InChIInChI=1S/C25H44BrN/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25(27(4)26)23(3)22(24)2/h20-21H,5-19H2,1-4H3
InChIKeyNNHJNOSRYBLDIB-UHFFFAOYSA-N
XLogP9.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,4-dihexyl-3-methylaniline
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2-heptyl-N,N-dimethylaniline
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3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
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2-decyl-1-methylnaphthalene
CID 154261310
3,4-diheptyl-2-hexylphenol
CID 66866250
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
N,N-dimethyl-2-nonadecylaniline;hydrochloride
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2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326

Frequently Asked Questions

What is the IUPAC name of N-bromo-4-hexadecyl-N,2,3-trimethylaniline?
The IUPAC name of N-bromo-4-hexadecyl-N,2,3-trimethylaniline (CID 175387545) is N-bromo-4-hexadecyl-N,2,3-trimethylaniline.
What is the SMILES notation for N-bromo-4-hexadecyl-N,2,3-trimethylaniline?
The canonical SMILES for N-bromo-4-hexadecyl-N,2,3-trimethylaniline is CCCCCCCCCCCCCCCCc1ccc(N(C)Br)c(C)c1C.
What is the InChIKey of N-bromo-4-hexadecyl-N,2,3-trimethylaniline?
The InChIKey is NNHJNOSRYBLDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44BrN/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20-21-25(27(4)26)23(3)22(24)2/h20-21H,5-19H2,1-4H3.
What are the key properties of N-bromo-4-hexadecyl-N,2,3-trimethylaniline?
N-bromo-4-hexadecyl-N,2,3-trimethylaniline has a molecular weight of 438.54 g/mol, XLogP of 9.07, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-4-hexadecyl-N,2,3-trimethylaniline is sourced from PubChem (CID 175387545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).