methyl 4-[2-(aminomethyl)pentanoylamino]benzoate

C14H20N2O3 — CID 65229383

IUPACmethyl 4-[2-(aminomethyl)pentanoylamino]benzoate
SMILESCCCC(CN)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O3/c1-3-4-11(9-15)13(17)16-12-7-5-10(6-8-12)14(18)19-2/h5-8,11H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeyNOKUBTOHAXPPEA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds6

About methyl 4-[2-(aminomethyl)pentanoylamino]benzoate

methyl 4-[2-(aminomethyl)pentanoylamino]benzoate (PubChem CID 65229383) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[2-(aminomethyl)pentanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(aminomethyl)pentanoylamino]benzoate
PubChem CID65229383
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl 4-[2-(aminomethyl)pentanoylamino]benzoate
SMILESCCCC(CN)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H20N2O3/c1-3-4-11(9-15)13(17)16-12-7-5-10(6-8-12)14(18)19-2/h5-8,11H,3-4,9,15H2,1-2H3,(H,16,17)
InChIKeyNOKUBTOHAXPPEA-UHFFFAOYSA-N
XLogP1.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[4-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65225386
2-(aminomethyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]pentanamide
CID 65224864
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl N-[3-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65229667
methyl 4-(2-propylpentanoyl)benzoate
CID 146011083
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
methyl 4-[(2-amino-3-methylpentanoyl)amino]benzoate
CID 61258918
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252
methyl 4-(pentan-2-ylcarbamoylamino)benzoate
CID 47039918
methyl 3-[2-(aminomethyl)pentanoylamino]thiophene-2-carboxylate
CID 65228982
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913984
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(aminomethyl)pentanoylamino]benzoate?
The IUPAC name of methyl 4-[2-(aminomethyl)pentanoylamino]benzoate (CID 65229383) is methyl 4-[2-(aminomethyl)pentanoylamino]benzoate.
What is the SMILES notation for methyl 4-[2-(aminomethyl)pentanoylamino]benzoate?
The canonical SMILES for methyl 4-[2-(aminomethyl)pentanoylamino]benzoate is CCCC(CN)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(aminomethyl)pentanoylamino]benzoate?
The InChIKey is NOKUBTOHAXPPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-4-11(9-15)13(17)16-12-7-5-10(6-8-12)14(18)19-2/h5-8,11H,3-4,9,15H2,1-2H3,(H,16,17).
What are the key properties of methyl 4-[2-(aminomethyl)pentanoylamino]benzoate?
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate has a molecular weight of 264.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(aminomethyl)pentanoylamino]benzoate is sourced from PubChem (CID 65229383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).