ethyl 3-[4-(methylamino)but-1-ynyl]benzoate

C14H17NO2 — CID 170464840

IUPACethyl 3-[4-(methylamino)but-1-ynyl]benzoate
SMILESCCOC(=O)c1cccc(C#CCCNC)c1
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)13-9-6-8-12(11-13)7-4-5-10-15-2/h6,8-9,11,15H,3,5,10H2,1-2H3
InChIKeyRWCHKCIYEHWPTB-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.82
Rot. Bonds4

About ethyl 3-[4-(methylamino)but-1-ynyl]benzoate

ethyl 3-[4-(methylamino)but-1-ynyl]benzoate (PubChem CID 170464840) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 3-[4-(methylamino)but-1-ynyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(methylamino)but-1-ynyl]benzoate
PubChem CID170464840
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 3-[4-(methylamino)but-1-ynyl]benzoate
SMILESCCOC(=O)c1cccc(C#CCCNC)c1
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)13-9-6-8-12(11-13)7-4-5-10-15-2/h6,8-9,11,15H,3,5,10H2,1-2H3
InChIKeyRWCHKCIYEHWPTB-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.82
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

1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206
2,2,2-trifluoro-1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170465149
diethyl benzene-1,3-dicarboxylate
CID 12491
3-[4-(methylamino)but-1-ynyl]benzenesulfonamide
CID 170464710
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
N-methyl-3-[4-(methylamino)but-1-ynyl]aniline
CID 170464030
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
methyl 5-[4-(methylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170464733
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
tert-butyl 3-[4-(phenylmethoxycarbonylamino)but-1-ynyl]benzoate
CID 170463464
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methylamino)but-1-ynyl]benzoate?
The IUPAC name of ethyl 3-[4-(methylamino)but-1-ynyl]benzoate (CID 170464840) is ethyl 3-[4-(methylamino)but-1-ynyl]benzoate.
What is the SMILES notation for ethyl 3-[4-(methylamino)but-1-ynyl]benzoate?
The canonical SMILES for ethyl 3-[4-(methylamino)but-1-ynyl]benzoate is CCOC(=O)c1cccc(C#CCCNC)c1.
What is the InChIKey of ethyl 3-[4-(methylamino)but-1-ynyl]benzoate?
The InChIKey is RWCHKCIYEHWPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-17-14(16)13-9-6-8-12(11-13)7-4-5-10-15-2/h6,8-9,11,15H,3,5,10H2,1-2H3.
What are the key properties of ethyl 3-[4-(methylamino)but-1-ynyl]benzoate?
ethyl 3-[4-(methylamino)but-1-ynyl]benzoate has a molecular weight of 231.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methylamino)but-1-ynyl]benzoate is sourced from PubChem (CID 170464840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).