4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide

C13H17BrN2O2 — CID 115438925

IUPAC4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccccc2Br)CCOCC1
InChIInChI=1S/C13H17BrN2O2/c14-10-3-1-2-4-11(10)16-12(17)13(9-15)5-7-18-8-6-13/h1-4H,5-9,15H2,(H,16,17)
InChIKeyXKDBNRWYMBZTFX-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.14
Rot. Bonds3

About 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide

4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide (PubChem CID 115438925) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
PubChem CID115438925
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
SMILESNCC1(C(=O)Nc2ccccc2Br)CCOCC1
InChIInChI=1S/C13H17BrN2O2/c14-10-3-1-2-4-11(10)16-12(17)13(9-15)5-7-18-8-6-13/h1-4H,5-9,15H2,(H,16,17)
InChIKeyXKDBNRWYMBZTFX-UHFFFAOYSA-N
XLogP2.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
4-(aminomethyl)-N-(2-carbamoylphenyl)oxane-4-carboxamide
CID 115438930
4-(aminomethyl)-N-[2-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 115438931
4-(aminomethyl)-N-(2-hydroxy-3-methylphenyl)oxane-4-carboxamide
CID 115439713
1-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)cyclopropane-1-carboxamide
CID 115453581
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)oxane-4-carboxamide
CID 115438956
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-6-methylbenzoic acid
CID 115439600
4-(aminomethyl)-N-[1-(2-bromophenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120918974
4-(aminomethyl)-N-[4-(phenylcarbamoylamino)phenyl]oxane-4-carboxamide;hydrochloride
CID 120920865
1-(aminomethyl)-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107599762
4-(aminomethyl)-N-[1-(2-bromophenyl)propan-2-yl]oxane-4-carboxamide;hydrochloride
CID 120936516
4-(aminomethyl)-N-(4-chloro-2-iodophenyl)oxane-4-carboxamide
CID 107625438

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide (CID 115438925) is 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide is NCC1(C(=O)Nc2ccccc2Br)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide?
The InChIKey is XKDBNRWYMBZTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-10-3-1-2-4-11(10)16-12(17)13(9-15)5-7-18-8-6-13/h1-4H,5-9,15H2,(H,16,17).
What are the key properties of 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide?
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide has a molecular weight of 313.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide is sourced from PubChem (CID 115438925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).