methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate

C13H16N2O2 — CID 170464952

IUPACmethyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
SMILESCNCCC#Cc1ccc(N)c(C(=O)OC)c1
InChIInChI=1S/C13H16N2O2/c1-15-8-4-3-5-10-6-7-12(14)11(9-10)13(16)17-2/h6-7,9,15H,4,8,14H2,1-2H3
InChIKeyHFWCWVOGKPQCNU-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate

methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate (PubChem CID 170464952) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
PubChem CID170464952
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namemethyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
SMILESCNCCC#Cc1ccc(N)c(C(=O)OC)c1
InChIInChI=1S/C13H16N2O2/c1-15-8-4-3-5-10-6-7-12(14)11(9-10)13(16)17-2/h6-7,9,15H,4,8,14H2,1-2H3
InChIKeyHFWCWVOGKPQCNU-UHFFFAOYSA-N
XLogP1.02
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
methyl 2-amino-5-methoxybenzoate
CID 13052275
2-amino-5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170464654
[4-[4-(methylamino)but-1-ynyl]phenyl]urea
CID 170464678
methyl 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate?
The IUPAC name of methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate (CID 170464952) is methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate?
The canonical SMILES for methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate is CNCCC#Cc1ccc(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate?
The InChIKey is HFWCWVOGKPQCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-15-8-4-3-5-10-6-7-12(14)11(9-10)13(16)17-2/h6-7,9,15H,4,8,14H2,1-2H3.
What are the key properties of methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate?
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate has a molecular weight of 232.28 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate is sourced from PubChem (CID 170464952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).