methyl 4-amino-2-methyl-3-octan-3-ylbenzoate

C17H27NO2 — CID 23353040

IUPACmethyl 4-amino-2-methyl-3-octan-3-ylbenzoate
SMILESCCCCCC(CC)c1c(N)ccc(C(=O)OC)c1C
InChIInChI=1S/C17H27NO2/c1-5-7-8-9-13(6-2)16-12(3)14(17(19)20-4)10-11-15(16)18/h10-11,13H,5-9,18H2,1-4H3
InChIKeyDORMERLVNVNVBD-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.44
Rot. Bonds7

About methyl 4-amino-2-methyl-3-octan-3-ylbenzoate

methyl 4-amino-2-methyl-3-octan-3-ylbenzoate (PubChem CID 23353040) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 4-amino-2-methyl-3-octan-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-methyl-3-octan-3-ylbenzoate
PubChem CID23353040
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 4-amino-2-methyl-3-octan-3-ylbenzoate
SMILESCCCCCC(CC)c1c(N)ccc(C(=O)OC)c1C
InChIInChI=1S/C17H27NO2/c1-5-7-8-9-13(6-2)16-12(3)14(17(19)20-4)10-11-15(16)18/h10-11,13H,5-9,18H2,1-4H3
InChIKeyDORMERLVNVNVBD-UHFFFAOYSA-N
XLogP4.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-hydroxy-2-methylbenzoate;hydrochloride
CID 155973615
2-ethylhexyl 2,4-diamino-3-methylbenzoate
CID 57072816
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
ethyl 2-amino-5-(heptan-2-ylamino)benzoate
CID 63423299
methyl 3-amino-4-hydroxy-2-methylbenzoate
CID 84768345
methyl 2-(3-fluorooct-1-ynyl)benzoate
CID 145311034
methyl 3-[hexan-2-yl(methyl)amino]-2-methylbenzoate
CID 138547858
methyl 2-(heptan-2-ylamino)-5-methylbenzoate
CID 43679128
octan-3-yl 2-aminobenzoate
CID 135329802
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-methyl-3-octan-3-ylbenzoate?
The IUPAC name of methyl 4-amino-2-methyl-3-octan-3-ylbenzoate (CID 23353040) is methyl 4-amino-2-methyl-3-octan-3-ylbenzoate.
What is the SMILES notation for methyl 4-amino-2-methyl-3-octan-3-ylbenzoate?
The canonical SMILES for methyl 4-amino-2-methyl-3-octan-3-ylbenzoate is CCCCCC(CC)c1c(N)ccc(C(=O)OC)c1C.
What is the InChIKey of methyl 4-amino-2-methyl-3-octan-3-ylbenzoate?
The InChIKey is DORMERLVNVNVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-7-8-9-13(6-2)16-12(3)14(17(19)20-4)10-11-15(16)18/h10-11,13H,5-9,18H2,1-4H3.
What are the key properties of methyl 4-amino-2-methyl-3-octan-3-ylbenzoate?
methyl 4-amino-2-methyl-3-octan-3-ylbenzoate has a molecular weight of 277.41 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-methyl-3-octan-3-ylbenzoate is sourced from PubChem (CID 23353040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).