methyl 2-(4-amino-3-propoxyanilino)acetate

C12H18N2O3 — CID 63671618

IUPACmethyl 2-(4-amino-3-propoxyanilino)acetate
SMILESCCCOc1cc(NCC(=O)OC)ccc1N
InChIInChI=1S/C12H18N2O3/c1-3-6-17-11-7-9(4-5-10(11)13)14-8-12(15)16-2/h4-5,7,14H,3,6,8,13H2,1-2H3
InChIKeyXSPVYZOHNUPBSJ-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.64
Rot. Bonds6

About methyl 2-(4-amino-3-propoxyanilino)acetate

methyl 2-(4-amino-3-propoxyanilino)acetate (PubChem CID 63671618) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 2-(4-amino-3-propoxyanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-amino-3-propoxyanilino)acetate
PubChem CID63671618
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 2-(4-amino-3-propoxyanilino)acetate
SMILESCCCOc1cc(NCC(=O)OC)ccc1N
InChIInChI=1S/C12H18N2O3/c1-3-6-17-11-7-9(4-5-10(11)13)14-8-12(15)16-2/h4-5,7,14H,3,6,8,13H2,1-2H3
InChIKeyXSPVYZOHNUPBSJ-UHFFFAOYSA-N
XLogP1.64
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-amino-3-propoxyanilino)propanoate
CID 55232749
ethyl 2-(4-amino-3-ethoxyanilino)acetate
CID 63670664
4-(4-amino-3-propoxyanilino)butanamide
CID 63671493
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
4-[2-(4-amino-3-propoxyanilino)ethyl]phenol
CID 63671834
4-(4-amino-3-propoxyanilino)butan-2-ol
CID 64928452
4-N-(3-methylpentan-3-yl)-2-propoxybenzene-1,4-diamine
CID 114174133
4-N-(2-methylsulfanylethyl)-2-propoxybenzene-1,4-diamine
CID 63983761
2-(4-amino-3-propoxyanilino)-N-methylpropanamide
CID 55232152
methyl 2-[(5-amino-6-propoxy-2-pyridinyl)amino]acetate
CID 43261097
1-(4-amino-3-propoxyanilino)-4-methylpentan-2-ol
CID 107151168
2-(3-methoxypropoxy)-4-N-propylbenzene-1,4-diamine
CID 89075678

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-3-propoxyanilino)acetate?
The IUPAC name of methyl 2-(4-amino-3-propoxyanilino)acetate (CID 63671618) is methyl 2-(4-amino-3-propoxyanilino)acetate.
What is the SMILES notation for methyl 2-(4-amino-3-propoxyanilino)acetate?
The canonical SMILES for methyl 2-(4-amino-3-propoxyanilino)acetate is CCCOc1cc(NCC(=O)OC)ccc1N.
What is the InChIKey of methyl 2-(4-amino-3-propoxyanilino)acetate?
The InChIKey is XSPVYZOHNUPBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-6-17-11-7-9(4-5-10(11)13)14-8-12(15)16-2/h4-5,7,14H,3,6,8,13H2,1-2H3.
What are the key properties of methyl 2-(4-amino-3-propoxyanilino)acetate?
methyl 2-(4-amino-3-propoxyanilino)acetate has a molecular weight of 238.29 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-3-propoxyanilino)acetate is sourced from PubChem (CID 63671618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).