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

C13H14ClNO2 — CID 170464829

IUPACmethyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
SMILESCNCCC#Cc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C13H14ClNO2/c1-15-8-4-3-5-10-6-7-12(14)11(9-10)13(16)17-2/h6-7,9,15H,4,8H2,1-2H3
InChIKeyGQOLPIVXPUMDQJ-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.09
Rot. Bonds3

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

methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate (PubChem CID 170464829) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
PubChem CID170464829
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Namemethyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
SMILESCNCCC#Cc1ccc(Cl)c(C(=O)OC)c1
InChIInChI=1S/C13H14ClNO2/c1-15-8-4-3-5-10-6-7-12(14)11(9-10)13(16)17-2/h6-7,9,15H,4,8H2,1-2H3
InChIKeyGQOLPIVXPUMDQJ-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-5-(4-chlorobut-1-ynyl)benzoate
CID 170468240
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
methyl 2-chloro-5-ethynylbenzoate
CID 86595910
methyl 2-chloro-5-cyanobenzoate
CID 16659388
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
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 2-hydroxy-5-(3-hydroxyprop-1-ynyl)benzoate
CID 169485432
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate
CID 170464840

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate (CID 170464829) is methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate is CNCCC#Cc1ccc(Cl)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate?
The InChIKey is GQOLPIVXPUMDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-15-8-4-3-5-10-6-7-12(14)11(9-10)13(16)17-2/h6-7,9,15H,4,8H2,1-2H3.
What are the key properties of methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate?
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate has a molecular weight of 251.71 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate is sourced from PubChem (CID 170464829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).