3-bromo-2-(hexoxymethyl)aniline

C13H20BrNO — CID 43349811

IUPAC3-bromo-2-(hexoxymethyl)aniline
SMILESCCCCCCOCc1c(N)cccc1Br
InChIInChI=1S/C13H20BrNO/c1-2-3-4-5-9-16-10-11-12(14)7-6-8-13(11)15/h6-8H,2-5,9-10,15H2,1H3
InChIKeyXKTIXJWPHNPSEQ-UHFFFAOYSA-N
MW286.21 g/mol
LogP4.13
Rot. Bonds7

About 3-bromo-2-(hexoxymethyl)aniline

3-bromo-2-(hexoxymethyl)aniline (PubChem CID 43349811) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is 3-bromo-2-(hexoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(hexoxymethyl)aniline
PubChem CID43349811
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name3-bromo-2-(hexoxymethyl)aniline
SMILESCCCCCCOCc1c(N)cccc1Br
InChIInChI=1S/C13H20BrNO/c1-2-3-4-5-9-16-10-11-12(14)7-6-8-13(11)15/h6-8H,2-5,9-10,15H2,1H3
InChIKeyXKTIXJWPHNPSEQ-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

1,3-dichloro-2-(2-heptoxyethoxymethyl)benzene
CID 118329197
1,3-dibromo-2-hexoxybenzene
CID 101293505
2-decylbenzene-1,3-diamine
CID 141061522
2,5-bis(octoxymethyl)benzene-1,4-diamine
CID 100995766
3-bromo-2-[(3,4-dimethylcyclohexyl)oxymethyl]aniline
CID 64746287
2-octoxyaniline
CID 14747235
4-(hexadecoxymethyl)benzene-1,3-diamine
CID 139899146
azane;hexoxymethylbenzene
CID 174805489
(3-bromo-2-decoxyphenyl)methanamine
CID 63500475
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-hexadecoxyethoxymethylbenzene
CID 19965709
3-amino-2-decylphenol
CID 70595254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(hexoxymethyl)aniline?
The IUPAC name of 3-bromo-2-(hexoxymethyl)aniline (CID 43349811) is 3-bromo-2-(hexoxymethyl)aniline.
What is the SMILES notation for 3-bromo-2-(hexoxymethyl)aniline?
The canonical SMILES for 3-bromo-2-(hexoxymethyl)aniline is CCCCCCOCc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-(hexoxymethyl)aniline?
The InChIKey is XKTIXJWPHNPSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-2-3-4-5-9-16-10-11-12(14)7-6-8-13(11)15/h6-8H,2-5,9-10,15H2,1H3.
What are the key properties of 3-bromo-2-(hexoxymethyl)aniline?
3-bromo-2-(hexoxymethyl)aniline has a molecular weight of 286.21 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(hexoxymethyl)aniline is sourced from PubChem (CID 43349811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).