(2-amino-6-bromophenyl) hexanoate

C12H16BrNO2 — CID 174983414

IUPAC(2-amino-6-bromophenyl) hexanoate
SMILESCCCCCC(=O)Oc1c(N)cccc1Br
InChIInChI=1S/C12H16BrNO2/c1-2-3-4-8-11(15)16-12-9(13)6-5-7-10(12)14/h5-7H,2-4,8,14H2,1H3
InChIKeyKZOFCQUZGBYRCY-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.52
Rot. Bonds5

About (2-amino-6-bromophenyl) hexanoate

(2-amino-6-bromophenyl) hexanoate (PubChem CID 174983414) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (2-amino-6-bromophenyl) hexanoate.

Molecular Properties

Compound Name(2-amino-6-bromophenyl) hexanoate
PubChem CID174983414
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(2-amino-6-bromophenyl) hexanoate
SMILESCCCCCC(=O)Oc1c(N)cccc1Br
InChIInChI=1S/C12H16BrNO2/c1-2-3-4-8-11(15)16-12-9(13)6-5-7-10(12)14/h5-7H,2-4,8,14H2,1H3
InChIKeyKZOFCQUZGBYRCY-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-6-hydroxyphenyl) pentanoate
CID 91194875
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(2-amino-3-hydroxyphenyl) hexanoate
CID 70054664
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
hexanoyl 2-aminobenzoate
CID 87304192
(2-pentanoyloxy-3-pentoxyphenyl) pentanoate
CID 90032453
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
10-O-(2,6-dichlorophenyl) 1-O-pentadecyl decanedioate
CID 91729717

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-bromophenyl) hexanoate?
The IUPAC name of (2-amino-6-bromophenyl) hexanoate (CID 174983414) is (2-amino-6-bromophenyl) hexanoate.
What is the SMILES notation for (2-amino-6-bromophenyl) hexanoate?
The canonical SMILES for (2-amino-6-bromophenyl) hexanoate is CCCCCC(=O)Oc1c(N)cccc1Br.
What is the InChIKey of (2-amino-6-bromophenyl) hexanoate?
The InChIKey is KZOFCQUZGBYRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-2-3-4-8-11(15)16-12-9(13)6-5-7-10(12)14/h5-7H,2-4,8,14H2,1H3.
What are the key properties of (2-amino-6-bromophenyl) hexanoate?
(2-amino-6-bromophenyl) hexanoate has a molecular weight of 286.17 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-bromophenyl) hexanoate is sourced from PubChem (CID 174983414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).