ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate

C21H25NO3 — CID 143474787

IUPACethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate
SMILESCC.CNCc1ccc(OCC#Cc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H19NO3.C2H6/c1-20-14-16-7-11-18(12-8-16)23-13-3-4-15-5-9-17(10-6-15)19(21)22-2;1-2/h5-12,20H,13-14H2,1-2H3;1-2H3
InChIKeyBXHVIRJGDIWWMK-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.65
Rot. Bonds5

About ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate

ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate (PubChem CID 143474787) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate
PubChem CID143474787
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate
SMILESCC.CNCc1ccc(OCC#Cc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C19H19NO3.C2H6/c1-20-14-16-7-11-18(12-8-16)23-13-3-4-15-5-9-17(10-6-15)19(21)22-2;1-2/h5-12,20H,13-14H2,1-2H3;1-2H3
InChIKeyBXHVIRJGDIWWMK-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[4-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60880616
methyl 4-(4-hydroxy-4-methylpent-2-ynoxy)benzoate
CID 59323961
1-[3-[3-[4-(methylaminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one
CID 142365185
N-methyl-1-(4-prop-2-ynoxyphenyl)methanamine
CID 60809338
methyl 4-[(4-cyanophenyl)methylamino]benzoate
CID 43087792
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[(4-cyanophenyl)methylsulfanylmethyl]benzoate
CID 4797129
methyl 4-[3-[[4-[3-[(4-bromophenyl)-(4-methoxyphenyl)methoxy]prop-1-ynyl]phenyl]-(4-methoxyphenyl)methoxy]prop-1-ynyl]benzoate
CID 101377922
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate?
The IUPAC name of ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate (CID 143474787) is ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate?
The canonical SMILES for ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate is CC.CNCc1ccc(OCC#Cc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate?
The InChIKey is BXHVIRJGDIWWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C2H6/c1-20-14-16-7-11-18(12-8-16)23-13-3-4-15-5-9-17(10-6-15)19(21)22-2;1-2/h5-12,20H,13-14H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate?
ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate has a molecular weight of 339.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[3-[4-(methylaminomethyl)phenoxy]prop-1-ynyl]benzoate is sourced from PubChem (CID 143474787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).