methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate

C16H20N2O3 — CID 115545394

IUPACmethyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
SMILESCOC(=O)c1cccc(NC(C)CCc2ccco2)c1N
InChIInChI=1S/C16H20N2O3/c1-11(8-9-12-5-4-10-21-12)18-14-7-3-6-13(15(14)17)16(19)20-2/h3-7,10-11,18H,8-9,17H2,1-2H3
InChIKeyVVDQKTGBJJRSBC-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate

methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate (PubChem CID 115545394) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
PubChem CID115545394
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
SMILESCOC(=O)c1cccc(NC(C)CCc2ccco2)c1N
InChIInChI=1S/C16H20N2O3/c1-11(8-9-12-5-4-10-21-12)18-14-7-3-6-13(15(14)17)16(19)20-2/h3-7,10-11,18H,8-9,17H2,1-2H3
InChIKeyVVDQKTGBJJRSBC-UHFFFAOYSA-N
XLogP3.08
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.08
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

2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 115545393
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 43684512
2-N-[4-(furan-2-yl)butan-2-yl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004449
[2-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43743342
2-[4-(furan-2-yl)butan-2-ylamino]-5-methylbenzoic acid
CID 62516226
N-[4-(furan-2-yl)butan-2-yl]-2-methoxybenzamide
CID 18162458
ethyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 115545216
2-[4-(furan-2-yl)butan-2-ylamino]pyridine-3-carboxamide
CID 60726854
ethyl N-[4-(furan-2-yl)butan-2-yl]carbamate
CID 60651451
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate (CID 115545394) is methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate is COC(=O)c1cccc(NC(C)CCc2ccco2)c1N.
What is the InChIKey of methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
The InChIKey is VVDQKTGBJJRSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(8-9-12-5-4-10-21-12)18-14-7-3-6-13(15(14)17)16(19)20-2/h3-7,10-11,18H,8-9,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate?
methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate has a molecular weight of 288.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(furan-2-yl)butan-2-ylamino]benzoate is sourced from PubChem (CID 115545394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).