methyl 2-(heptan-2-ylamino)-5-methylbenzoate

C16H25NO2 — CID 43679128

IUPACmethyl 2-(heptan-2-ylamino)-5-methylbenzoate
SMILESCCCCCC(C)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C16H25NO2/c1-5-6-7-8-13(3)17-15-10-9-12(2)11-14(15)16(18)19-4/h9-11,13,17H,5-8H2,1-4H3
InChIKeyOJHBAGQGKSTAFI-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.16
Rot. Bonds7

About methyl 2-(heptan-2-ylamino)-5-methylbenzoate

methyl 2-(heptan-2-ylamino)-5-methylbenzoate (PubChem CID 43679128) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 2-(heptan-2-ylamino)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(heptan-2-ylamino)-5-methylbenzoate
PubChem CID43679128
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 2-(heptan-2-ylamino)-5-methylbenzoate
SMILESCCCCCC(C)Nc1ccc(C)cc1C(=O)OC
InChIInChI=1S/C16H25NO2/c1-5-6-7-8-13(3)17-15-10-9-12(2)11-14(15)16(18)19-4/h9-11,13,17H,5-8H2,1-4H3
InChIKeyOJHBAGQGKSTAFI-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-fluoro-2-(heptan-2-ylamino)benzoate
CID 43735422
methyl 5-methyl-2-(5-methylhexan-2-ylamino)benzoate
CID 43679208
methyl 2-[[(2R)-octan-2-yl]amino]benzoate
CID 93257053
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059
methyl 2-(hexan-2-ylamino)benzoate
CID 43774536
2-fluoro-4-methyl-N-octan-2-ylaniline
CID 43130115
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 4-methyl-3-(octan-2-ylamino)benzoate
CID 43680521
N-heptan-2-yl-5-methyl-2-(methylamino)benzamide
CID 62509942
methyl 5-methyl-2-(2-propylpentanoylamino)benzoate
CID 82989755
methyl 5-methyl-2-(2-methylbutylamino)benzoate
CID 43679143
methyl 4-fluoro-3-(nonan-2-ylamino)benzoate
CID 43684456

Frequently Asked Questions

What is the IUPAC name of methyl 2-(heptan-2-ylamino)-5-methylbenzoate?
The IUPAC name of methyl 2-(heptan-2-ylamino)-5-methylbenzoate (CID 43679128) is methyl 2-(heptan-2-ylamino)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(heptan-2-ylamino)-5-methylbenzoate?
The canonical SMILES for methyl 2-(heptan-2-ylamino)-5-methylbenzoate is CCCCCC(C)Nc1ccc(C)cc1C(=O)OC.
What is the InChIKey of methyl 2-(heptan-2-ylamino)-5-methylbenzoate?
The InChIKey is OJHBAGQGKSTAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-7-8-13(3)17-15-10-9-12(2)11-14(15)16(18)19-4/h9-11,13,17H,5-8H2,1-4H3.
What are the key properties of methyl 2-(heptan-2-ylamino)-5-methylbenzoate?
methyl 2-(heptan-2-ylamino)-5-methylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(heptan-2-ylamino)-5-methylbenzoate is sourced from PubChem (CID 43679128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).