ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate

C16H20N2O2 — CID 143600440

IUPACethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
SMILESCC.COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C14H14N2O2.C2H6/c1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-2/h3-8H,15H2,1-2H3;1-2H3
InChIKeyRCAFRRRYXVNMHZ-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.45
Rot. Bonds2

About ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate

ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 143600440) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
PubChem CID143600440
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nameethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
SMILESCC.COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1
InChIInChI=1S/C14H14N2O2.C2H6/c1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-2/h3-8H,15H2,1-2H3;1-2H3
InChIKeyRCAFRRRYXVNMHZ-UHFFFAOYSA-N
XLogP3.45
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 159444376
ethyl 3-(5-methyl-2-pyridinyl)benzoate
CID 71746517
methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
CID 68760338
methyl 6-(5-amino-2-pyridinyl)pyridine-3-carboxylate
CID 10633160
3-amino-5-(5-chloro-2-pyridinyl)benzoic acid
CID 143600435
methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
2-methoxypropyl 3-amino-5-(4-methylphenyl)benzoate
CID 123603945
5-methyl-2-[3-methyl-5-(5-methyl-2-pyridinyl)phenyl]pyridine
CID 58637248
methyl 3-amino-5-[1-ethyl-6-oxo-5-(propan-2-ylamino)pyrazin-2-yl]benzoate
CID 142232306
3-amino-5-methoxy-N-(5-methyl-2-pyridinyl)benzamide
CID 81090786
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride
CID 170985256

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate (CID 143600440) is ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate is CC.COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.
What is the InChIKey of ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is RCAFRRRYXVNMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2.C2H6/c1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10;1-2/h3-8H,15H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate?
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 272.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 143600440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).