methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate

C12H18N2O4 — CID 171881934

IUPACmethyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCN)c(N)c1
InChIInChI=1S/C12H18N2O4/c1-18-12(17)7-2-3-8(9(14)6-7)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5,13-14H2,1H3
InChIKeyHOMYSKJMPLLQRW-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.20
Rot. Bonds5

About methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate

methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate (PubChem CID 171881934) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
PubChem CID171881934
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CCN)c(N)c1
InChIInChI=1S/C12H18N2O4/c1-18-12(17)7-2-3-8(9(14)6-7)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5,13-14H2,1H3
InChIKeyHOMYSKJMPLLQRW-UHFFFAOYSA-N
XLogP-0.20
TPSA118.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171881807
3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoic acid
CID 171881718
methyl 6-amino-5-(4-amino-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171881890
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
methyl 3-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-aminobenzoate
CID 171876560
methyl 4-(4-bromo-1,2-dihydroxybutyl)-3-hydroxybenzoate
CID 171893160
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
methyl 3-(4-chloro-1,2-dihydroxybutyl)-4-fluorobenzoate
CID 171894350
4-(4-acetamido-1,2-dihydroxybutyl)-3-aminobenzoic acid
CID 171883510
methyl 2-(4-amino-1,2-dihydroxybutyl)-5-nitrobenzoate
CID 171882219
3-amino-4-(4-bromo-1,2-dihydroxybutyl)benzoic acid
CID 171892470
methyl 3-amino-4-(3-aminopropanoyl)benzoate
CID 129264159

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate?
The IUPAC name of methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate (CID 171881934) is methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate is COC(=O)c1ccc(C(O)C(O)CCN)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate?
The InChIKey is HOMYSKJMPLLQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-18-12(17)7-2-3-8(9(14)6-7)11(16)10(15)4-5-13/h2-3,6,10-11,15-16H,4-5,13-14H2,1H3.
What are the key properties of methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate?
methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate has a molecular weight of 254.29 g/mol, XLogP of -0.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-amino-1,2-dihydroxybutyl)benzoate is sourced from PubChem (CID 171881934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).