methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate

C16H18N2O2 — CID 170894742

IUPACmethyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(N)CN)cc2)cc1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)14-8-4-12(5-9-14)11-2-6-13(7-3-11)15(18)10-17/h2-9,15H,10,17-18H2,1H3
InChIKeyMZQAGVZHQSOQIK-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.10
Rot. Bonds4

About methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate

methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate (PubChem CID 170894742) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
PubChem CID170894742
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Namemethyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(N)CN)cc2)cc1
InChIInChI=1S/C16H18N2O2/c1-20-16(19)14-8-4-12(5-9-14)11-2-6-13(7-3-11)15(18)10-17/h2-9,15H,10,17-18H2,1H3
InChIKeyMZQAGVZHQSOQIK-UHFFFAOYSA-N
XLogP2.10
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-(1-amino-2-methoxy-2-oxoethyl)benzoate
CID 10082311
methyl 4-[amino(iodo)methyl]benzoate
CID 140524482
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate (CID 170894742) is methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(N)CN)cc2)cc1.
What is the InChIKey of methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate?
The InChIKey is MZQAGVZHQSOQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-20-16(19)14-8-4-12(5-9-14)11-2-6-13(7-3-11)15(18)10-17/h2-9,15H,10,17-18H2,1H3.
What are the key properties of methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate?
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate has a molecular weight of 270.33 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate is sourced from PubChem (CID 170894742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).