methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate

C13H20N2O3 — CID 64603091

IUPACmethyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
SMILESCOCCC(C)Nc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-9(6-7-17-2)15-12-5-4-10(14)8-11(12)13(16)18-3/h4-5,8-9,15H,6-7,14H2,1-3H3
InChIKeySAGXHBYMFZYXAV-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

About methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate

methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate (PubChem CID 64603091) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
PubChem CID64603091
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
SMILESCOCCC(C)Nc1ccc(N)cc1C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-9(6-7-17-2)15-12-5-4-10(14)8-11(12)13(16)18-3/h4-5,8-9,15H,6-7,14H2,1-3H3
InChIKeySAGXHBYMFZYXAV-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
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

5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
propan-2-yl 5-amino-2-[[(2R)-pentan-2-yl]amino]benzoate
CID 100653770
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
methyl 5-amino-2-(2-methylpropylamino)benzoate
CID 61312657
methyl 5-amino-2-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]benzoate
CID 54117146
5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530
5-amino-N-ethyl-2-[[(2R)-pentan-2-yl]amino]benzamide
CID 100653834
5-amino-2-[[(2R)-butan-2-yl]amino]-N-propan-2-ylbenzamide
CID 100639026
5-amino-2-fluoro-N-(4-methoxybutan-2-yl)benzamide
CID 64602204
methyl 5-methyl-2-(5-methylhexan-2-ylamino)benzoate
CID 43679208
methyl 5-fluoro-2-(1-methoxypropan-2-ylamino)benzoate
CID 62536813
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate?
The IUPAC name of methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate (CID 64603091) is methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate is COCCC(C)Nc1ccc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate?
The InChIKey is SAGXHBYMFZYXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(6-7-17-2)15-12-5-4-10(14)8-11(12)13(16)18-3/h4-5,8-9,15H,6-7,14H2,1-3H3.
What are the key properties of methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate?
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate is sourced from PubChem (CID 64603091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).