methyl 2-(4-aminobutoxy)-5-bromobenzoate

C12H16BrNO3 — CID 135304434

IUPACmethyl 2-(4-aminobutoxy)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1OCCCCN
InChIInChI=1S/C12H16BrNO3/c1-16-12(15)10-8-9(13)4-5-11(10)17-7-3-2-6-14/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyWVZRVVJMHVTKNV-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.35
Rot. Bonds6

About methyl 2-(4-aminobutoxy)-5-bromobenzoate

methyl 2-(4-aminobutoxy)-5-bromobenzoate (PubChem CID 135304434) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-(4-aminobutoxy)-5-bromobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-aminobutoxy)-5-bromobenzoate
PubChem CID135304434
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-(4-aminobutoxy)-5-bromobenzoate
SMILESCOC(=O)c1cc(Br)ccc1OCCCCN
InChIInChI=1S/C12H16BrNO3/c1-16-12(15)10-8-9(13)4-5-11(10)17-7-3-2-6-14/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyWVZRVVJMHVTKNV-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(4-aminobutoxy)-5-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-aminopentoxy)-5-bromobenzoate
CID 135304284
methyl 2-(4-aminobutoxy)-5-bromo-4-fluorobenzoate
CID 135304311
methyl 2-(5-aminopentan-2-yloxy)-5-bromobenzoate
CID 135304382
methyl 2-(2-aminoethyl)-5-bromobenzoate
CID 44828922
methyl 2-(aminomethyl)-5-bromobenzoate
CID 44828923
5-bromo-2-nonoxybenzoic acid
CID 43129492
methyl 5-amino-2-heptoxybenzoate
CID 61306699
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
methyl 2-(aminomethyl)-5-bromobenzoate;hydrochloride
CID 86280419
4-(5-bromo-2-methylphenoxy)butan-1-amine
CID 107283575
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminobutoxy)-5-bromobenzoate?
The IUPAC name of methyl 2-(4-aminobutoxy)-5-bromobenzoate (CID 135304434) is methyl 2-(4-aminobutoxy)-5-bromobenzoate.
What is the SMILES notation for methyl 2-(4-aminobutoxy)-5-bromobenzoate?
The canonical SMILES for methyl 2-(4-aminobutoxy)-5-bromobenzoate is COC(=O)c1cc(Br)ccc1OCCCCN.
What is the InChIKey of methyl 2-(4-aminobutoxy)-5-bromobenzoate?
The InChIKey is WVZRVVJMHVTKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-16-12(15)10-8-9(13)4-5-11(10)17-7-3-2-6-14/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of methyl 2-(4-aminobutoxy)-5-bromobenzoate?
methyl 2-(4-aminobutoxy)-5-bromobenzoate has a molecular weight of 302.17 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminobutoxy)-5-bromobenzoate is sourced from PubChem (CID 135304434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).