(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate

C15H20BrNO2 — CID 107873883

IUPAC(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C15H20BrNO2/c1-9-4-3-5-12(6-9)19-15(18)13-7-11(16)8-14(17)10(13)2/h7-9,12H,3-6,17H2,1-2H3
InChIKeyNDLNKQQYNJGTBR-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.08
Rot. Bonds2

About (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate

(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate (PubChem CID 107873883) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
PubChem CID107873883
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Name(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate
SMILESCc1c(N)cc(Br)cc1C(=O)OC1CCCC(C)C1
InChIInChI=1S/C15H20BrNO2/c1-9-4-3-5-12(6-9)19-15(18)13-7-11(16)8-14(17)10(13)2/h7-9,12H,3-6,17H2,1-2H3
InChIKeyNDLNKQQYNJGTBR-UHFFFAOYSA-N
XLogP4.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
The IUPAC name of (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate (CID 107873883) is (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
The canonical SMILES for (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate is Cc1c(N)cc(Br)cc1C(=O)OC1CCCC(C)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
The InChIKey is NDLNKQQYNJGTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-9-4-3-5-12(6-9)19-15(18)13-7-11(16)8-14(17)10(13)2/h7-9,12H,3-6,17H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate?
(3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate has a molecular weight of 326.23 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-amino-5-bromo-2-methylbenzoate is sourced from PubChem (CID 107873883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).