methyl 2-(3-bromoanilino)hexanoate

C13H18BrNO2 — CID 61351760

IUPACmethyl 2-(3-bromoanilino)hexanoate
SMILESCCCCC(Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2/c1-3-4-8-12(13(16)17-2)15-11-7-5-6-10(14)9-11/h5-7,9,12,15H,3-4,8H2,1-2H3
InChIKeyNDDSXFXTJVGJDZ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.59
Rot. Bonds6

About methyl 2-(3-bromoanilino)hexanoate

methyl 2-(3-bromoanilino)hexanoate (PubChem CID 61351760) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)hexanoate
PubChem CID61351760
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-(3-bromoanilino)hexanoate
SMILESCCCCC(Nc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C13H18BrNO2/c1-3-4-8-12(13(16)17-2)15-11-7-5-6-10(14)9-11/h5-7,9,12,15H,3-4,8H2,1-2H3
InChIKeyNDDSXFXTJVGJDZ-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-acetamidoanilino)hexanoate
CID 103868306
2-(3-bromoanilino)nonanamide
CID 54892272
methyl 2-(3-bromo-5-methoxyanilino)hexanoate
CID 103262055
2-(3-bromoanilino)pentanamide
CID 61005208
methyl 2-anilinooctanoate
CID 54889679
2-N-(3-bromophenyl)hexane-1,2-diamine
CID 65377694
N-hydroxy-2-(3-methoxyanilino)hexanamide
CID 87720866
methyl 2-anilinopentanoate
CID 60992581
methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)hexanoate
CID 103868338
2-(3-bromoanilino)-3-hydroxypropanamide
CID 104711177
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
CID 66132215

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)hexanoate?
The IUPAC name of methyl 2-(3-bromoanilino)hexanoate (CID 61351760) is methyl 2-(3-bromoanilino)hexanoate.
What is the SMILES notation for methyl 2-(3-bromoanilino)hexanoate?
The canonical SMILES for methyl 2-(3-bromoanilino)hexanoate is CCCCC(Nc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-bromoanilino)hexanoate?
The InChIKey is NDDSXFXTJVGJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-4-8-12(13(16)17-2)15-11-7-5-6-10(14)9-11/h5-7,9,12,15H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-(3-bromoanilino)hexanoate?
methyl 2-(3-bromoanilino)hexanoate has a molecular weight of 300.20 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)hexanoate is sourced from PubChem (CID 61351760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).