3-bromo-4-(2-ethylhexoxymethyl)aniline

C15H24BrNO — CID 54918608

IUPAC3-bromo-4-(2-ethylhexoxymethyl)aniline
SMILESCCCCC(CC)COCc1ccc(N)cc1Br
InChIInChI=1S/C15H24BrNO/c1-3-5-6-12(4-2)10-18-11-13-7-8-14(17)9-15(13)16/h7-9,12H,3-6,10-11,17H2,1-2H3
InChIKeyDKOPJVRNOCGNCT-UHFFFAOYSA-N
MW314.27 g/mol
LogP4.76
Rot. Bonds8

About 3-bromo-4-(2-ethylhexoxymethyl)aniline

3-bromo-4-(2-ethylhexoxymethyl)aniline (PubChem CID 54918608) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 3-bromo-4-(2-ethylhexoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2-ethylhexoxymethyl)aniline
PubChem CID54918608
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name3-bromo-4-(2-ethylhexoxymethyl)aniline
SMILESCCCCC(CC)COCc1ccc(N)cc1Br
InChIInChI=1S/C15H24BrNO/c1-3-5-6-12(4-2)10-18-11-13-7-8-14(17)9-15(13)16/h7-9,12H,3-6,10-11,17H2,1-2H3
InChIKeyDKOPJVRNOCGNCT-UHFFFAOYSA-N
XLogP4.76
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-(2-ethylhexoxymethyl)phenyl]-N-methylmethanamine
CID 102772493
2-ethylhexyl 5-amino-2-bromobenzoate
CID 63446887
2-(2-ethylhexoxymethyl)-1,3-benzoxazol-6-amine
CID 79998624
3-bromo-4-butylaniline
CID 126973176
7-(2-ethylhexoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260166
4-[2-(2-ethylhexoxy)ethoxy]aniline
CID 43366167
1-bromo-3-(2-ethylhexoxymethyl)-2,4-difluorobenzene
CID 114166530
4-(2-ethylhexoxymethyl)-3-fluorobenzonitrile
CID 43128128
2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
1-N-[3-(2-ethylhexoxy)propyl]-2-methylbenzene-1,4-diamine
CID 58596128
2-(2-ethylhexyl)benzene-1,4-diamine
CID 151075320
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-ethylhexoxymethyl)aniline?
The IUPAC name of 3-bromo-4-(2-ethylhexoxymethyl)aniline (CID 54918608) is 3-bromo-4-(2-ethylhexoxymethyl)aniline.
What is the SMILES notation for 3-bromo-4-(2-ethylhexoxymethyl)aniline?
The canonical SMILES for 3-bromo-4-(2-ethylhexoxymethyl)aniline is CCCCC(CC)COCc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-ethylhexoxymethyl)aniline?
The InChIKey is DKOPJVRNOCGNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-3-5-6-12(4-2)10-18-11-13-7-8-14(17)9-15(13)16/h7-9,12H,3-6,10-11,17H2,1-2H3.
What are the key properties of 3-bromo-4-(2-ethylhexoxymethyl)aniline?
3-bromo-4-(2-ethylhexoxymethyl)aniline has a molecular weight of 314.27 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-ethylhexoxymethyl)aniline is sourced from PubChem (CID 54918608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).