methyl 2-(2-bromo-4-cyanoanilino)hexanoate

C14H17BrN2O2 — CID 114001969

IUPACmethyl 2-(2-bromo-4-cyanoanilino)hexanoate
SMILESCCCCC(Nc1ccc(C#N)cc1Br)C(=O)OC
InChIInChI=1S/C14H17BrN2O2/c1-3-4-5-13(14(18)19-2)17-12-7-6-10(9-16)8-11(12)15/h6-8,13,17H,3-5H2,1-2H3
InChIKeyGWPIVCZCFVHGMO-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.46
Rot. Bonds6

About methyl 2-(2-bromo-4-cyanoanilino)hexanoate

methyl 2-(2-bromo-4-cyanoanilino)hexanoate (PubChem CID 114001969) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-cyanoanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-cyanoanilino)hexanoate
PubChem CID114001969
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Namemethyl 2-(2-bromo-4-cyanoanilino)hexanoate
SMILESCCCCC(Nc1ccc(C#N)cc1Br)C(=O)OC
InChIInChI=1S/C14H17BrN2O2/c1-3-4-5-13(14(18)19-2)17-12-7-6-10(9-16)8-11(12)15/h6-8,13,17H,3-5H2,1-2H3
InChIKeyGWPIVCZCFVHGMO-UHFFFAOYSA-N
XLogP3.46
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-bromo-4-cyanoanilino)propanoate
CID 82798391
3-bromo-4-(octan-2-ylamino)benzonitrile
CID 43722804
3-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82798127
(2S,3S)-2-(2-bromo-4-cyanoanilino)-3-methylpentanoic acid
CID 122050341
methyl 2-(4-chloro-2-fluoroanilino)hexanoate
CID 103247397
5-(2-bromo-4-cyanoanilino)hexanoic acid
CID 82847009
2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
methyl 2-(2,5-difluoroanilino)hexanoate
CID 103232812
3-bromo-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93270606
3-amino-N-(2-bromo-4-cyanophenyl)-2-methoxypropanamide
CID 106111666
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
methyl 2-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4-cyanoanilino)hexanoate?
The IUPAC name of methyl 2-(2-bromo-4-cyanoanilino)hexanoate (CID 114001969) is methyl 2-(2-bromo-4-cyanoanilino)hexanoate.
What is the SMILES notation for methyl 2-(2-bromo-4-cyanoanilino)hexanoate?
The canonical SMILES for methyl 2-(2-bromo-4-cyanoanilino)hexanoate is CCCCC(Nc1ccc(C#N)cc1Br)C(=O)OC.
What is the InChIKey of methyl 2-(2-bromo-4-cyanoanilino)hexanoate?
The InChIKey is GWPIVCZCFVHGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-3-4-5-13(14(18)19-2)17-12-7-6-10(9-16)8-11(12)15/h6-8,13,17H,3-5H2,1-2H3.
What are the key properties of methyl 2-(2-bromo-4-cyanoanilino)hexanoate?
methyl 2-(2-bromo-4-cyanoanilino)hexanoate has a molecular weight of 325.21 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-cyanoanilino)hexanoate is sourced from PubChem (CID 114001969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).