4-methoxybutyl 3-amino-5-bromobenzoate

C12H16BrNO3 — CID 113437101

IUPAC4-methoxybutyl 3-amino-5-bromobenzoate
SMILESCOCCCCOC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-16-4-2-3-5-17-12(15)9-6-10(13)8-11(14)7-9/h6-8H,2-5,14H2,1H3
InChIKeyYUQBIIMXTUJXSJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.61
Rot. Bonds6

About 4-methoxybutyl 3-amino-5-bromobenzoate

4-methoxybutyl 3-amino-5-bromobenzoate (PubChem CID 113437101) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-methoxybutyl 3-amino-5-bromobenzoate.

Molecular Properties

Compound Name4-methoxybutyl 3-amino-5-bromobenzoate
PubChem CID113437101
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-methoxybutyl 3-amino-5-bromobenzoate
SMILESCOCCCCOC(=O)c1cc(N)cc(Br)c1
InChIInChI=1S/C12H16BrNO3/c1-16-4-2-3-5-17-12(15)9-6-10(13)8-11(14)7-9/h6-8H,2-5,14H2,1H3
InChIKeyYUQBIIMXTUJXSJ-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
decyl 3,5-diaminobenzoate
CID 22501528
3-methoxypropyl 3-bromo-5-sulfamoylbenzoate
CID 65381235
2-propan-2-ylsulfonylethyl 3-amino-5-bromobenzoate
CID 106728863
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
2-methoxyethyl 3-bromo-5-sulfamoylbenzoate
CID 65380862
[3-amino-5-(2-methoxyethoxycarbonyl)phenyl]boronic acid
CID 57487814
(4-amino-4-oxobutyl) 3-bromo-5-methylbenzoate
CID 91648478
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
3,5-dibromo-N-(4-methoxybutyl)benzamide
CID 103907947

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl 3-amino-5-bromobenzoate?
The IUPAC name of 4-methoxybutyl 3-amino-5-bromobenzoate (CID 113437101) is 4-methoxybutyl 3-amino-5-bromobenzoate.
What is the SMILES notation for 4-methoxybutyl 3-amino-5-bromobenzoate?
The canonical SMILES for 4-methoxybutyl 3-amino-5-bromobenzoate is COCCCCOC(=O)c1cc(N)cc(Br)c1.
What is the InChIKey of 4-methoxybutyl 3-amino-5-bromobenzoate?
The InChIKey is YUQBIIMXTUJXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-4-2-3-5-17-12(15)9-6-10(13)8-11(14)7-9/h6-8H,2-5,14H2,1H3.
What are the key properties of 4-methoxybutyl 3-amino-5-bromobenzoate?
4-methoxybutyl 3-amino-5-bromobenzoate has a molecular weight of 302.17 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl 3-amino-5-bromobenzoate is sourced from PubChem (CID 113437101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).