prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate

C18H17NO2 — CID 82534190

IUPACprop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
SMILESC#CCOC(=O)c1cccc(NCc2ccccc2C)c1
InChIInChI=1S/C18H17NO2/c1-3-11-21-18(20)15-9-6-10-17(12-15)19-13-16-8-5-4-7-14(16)2/h1,4-10,12,19H,11,13H2,2H3
InChIKeyBNYFECKDVKRAOC-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.40
Rot. Bonds5

About prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate

prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate (PubChem CID 82534190) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
PubChem CID82534190
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameprop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate
SMILESC#CCOC(=O)c1cccc(NCc2ccccc2C)c1
InChIInChI=1S/C18H17NO2/c1-3-11-21-18(20)15-9-6-10-17(12-15)19-13-16-8-5-4-7-14(16)2/h1,4-10,12,19H,11,13H2,2H3
InChIKeyBNYFECKDVKRAOC-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 3-(ethylamino)benzoate
CID 82534182
prop-2-ynyl 3-[(2-methylphenyl)methoxy]benzoate
CID 91681572
prop-2-ynyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoate
CID 82534175
N-methyl-3-[(2-methylphenyl)methylamino]benzamide
CID 28650229
3-[(2-prop-2-ynoxyphenyl)methylamino]benzoic acid
CID 43217225
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
prop-2-ynyl 3-[(3-amino-4-methyl-2-pyridinyl)amino]benzoate
CID 82534226
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate?
The IUPAC name of prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate (CID 82534190) is prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate.
What is the SMILES notation for prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate?
The canonical SMILES for prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate is C#CCOC(=O)c1cccc(NCc2ccccc2C)c1.
What is the InChIKey of prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate?
The InChIKey is BNYFECKDVKRAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-3-11-21-18(20)15-9-6-10-17(12-15)19-13-16-8-5-4-7-14(16)2/h1,4-10,12,19H,11,13H2,2H3.
What are the key properties of prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate?
prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate has a molecular weight of 279.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-[(2-methylphenyl)methylamino]benzoate is sourced from PubChem (CID 82534190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).