methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate

C14H19BrN2O2 — CID 114278245

IUPACmethyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
SMILESCOC(=O)c1cc(NC2CCCCC2)c(Br)cc1N
InChIInChI=1S/C14H19BrN2O2/c1-19-14(18)10-7-13(11(15)8-12(10)16)17-9-5-3-2-4-6-9/h7-9,17H,2-6,16H2,1H3
InChIKeyNYQYTCDQEIVJFO-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.56
Rot. Bonds3

About methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate

methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate (PubChem CID 114278245) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
PubChem CID114278245
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Namemethyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
SMILESCOC(=O)c1cc(NC2CCCCC2)c(Br)cc1N
InChIInChI=1S/C14H19BrN2O2/c1-19-14(18)10-7-13(11(15)8-12(10)16)17-9-5-3-2-4-6-9/h7-9,17H,2-6,16H2,1H3
InChIKeyNYQYTCDQEIVJFO-UHFFFAOYSA-N
XLogP3.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 3-(cyclohexylamino)-5-methoxy-2-methylbenzoate
CID 129108901
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
methyl 5-amino-4-(cyclopropylamino)-2-fluorobenzoate
CID 164554287
2-amino-4-bromo-5-(1-cyclopentylethylamino)benzoic acid
CID 114278326
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate?
The IUPAC name of methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate (CID 114278245) is methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate.
What is the SMILES notation for methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate?
The canonical SMILES for methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate is COC(=O)c1cc(NC2CCCCC2)c(Br)cc1N.
What is the InChIKey of methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate?
The InChIKey is NYQYTCDQEIVJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-19-14(18)10-7-13(11(15)8-12(10)16)17-9-5-3-2-4-6-9/h7-9,17H,2-6,16H2,1H3.
What are the key properties of methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate?
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate has a molecular weight of 327.22 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate is sourced from PubChem (CID 114278245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).