ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate

C16H22BrNO2 — CID 171383396

IUPACethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
SMILESCCOC(=O)c1cc(Br)cc(CNC2CCCCC2)c1
InChIInChI=1S/C16H22BrNO2/c1-2-20-16(19)13-8-12(9-14(17)10-13)11-18-15-6-4-3-5-7-15/h8-10,15,18H,2-7,11H2,1H3
InChIKeyBJKQHMQUVJPFCM-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.05
Rot. Bonds5

About ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate

ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate (PubChem CID 171383396) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
PubChem CID171383396
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nameethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate
SMILESCCOC(=O)c1cc(Br)cc(CNC2CCCCC2)c1
InChIInChI=1S/C16H22BrNO2/c1-2-20-16(19)13-8-12(9-14(17)10-13)11-18-15-6-4-3-5-7-15/h8-10,15,18H,2-7,11H2,1H3
InChIKeyBJKQHMQUVJPFCM-UHFFFAOYSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-bromo-5-[(oxan-4-ylamino)methyl]benzoate
CID 171383363
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 4-[5-[(cyclohexylamino)methyl]furan-2-yl]benzoate
CID 4722636
N-[(3,5-dimethylphenyl)methyl]cyclohexanamine
CID 60683536
ethyl 3-bromo-5-(3-chloro-2-oxopropyl)benzoate
CID 134632890
ethyl 4-[5-[(cycloheptylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17331161
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
ethyl 3-bromo-5-hydroxybenzoate
CID 11708561
ethyl 3-bromo-5-[2-(3-bromo-5-ethoxycarbonylphenoxy)ethoxy]benzoate
CID 171595459
2-[2-chloro-4-[(cyclooctylamino)methyl]-6-ethoxyphenoxy]acetamide
CID 4721368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The IUPAC name of ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate (CID 171383396) is ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate.
What is the SMILES notation for ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The canonical SMILES for ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate is CCOC(=O)c1cc(Br)cc(CNC2CCCCC2)c1.
What is the InChIKey of ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate?
The InChIKey is BJKQHMQUVJPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-20-16(19)13-8-12(9-14(17)10-13)11-18-15-6-4-3-5-7-15/h8-10,15,18H,2-7,11H2,1H3.
What are the key properties of ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate?
ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate has a molecular weight of 340.26 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-[(cyclohexylamino)methyl]benzoate is sourced from PubChem (CID 171383396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).