methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate

C13H18BrNO3 — CID 106841871

IUPACmethyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCCCO)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-18-13(17)10-4-5-11(12(14)8-10)9-15-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,9H2,1H3
InChIKeyVFZBRDPHNCGKMN-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.10
Rot. Bonds7

About methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate

methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate (PubChem CID 106841871) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
PubChem CID106841871
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Namemethyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCCCO)c(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-18-13(17)10-4-5-11(12(14)8-10)9-15-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,9H2,1H3
InChIKeyVFZBRDPHNCGKMN-UHFFFAOYSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
CID 102766873
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]benzoate
CID 103006355
methyl 3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoate
CID 106325557

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate (CID 106841871) is methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate is COC(=O)c1ccc(CNCCCCO)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate?
The InChIKey is VFZBRDPHNCGKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-18-13(17)10-4-5-11(12(14)8-10)9-15-6-2-3-7-16/h4-5,8,15-16H,2-3,6-7,9H2,1H3.
What are the key properties of methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate?
methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate has a molecular weight of 316.19 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate is sourced from PubChem (CID 106841871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).