4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide

C14H18BrFN2O2 — CID 120926389

IUPAC4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-7-11(16)2-1-10(12)8-18-13(19)14(9-17)3-5-20-6-4-14/h1-2,7H,3-6,8-9,17H2,(H,18,19)
InChIKeySGJPQERJMBAARS-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.96
Rot. Bonds4

About 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide (PubChem CID 120926389) has the molecular formula C14H18BrFN2O2 and a molecular weight of 345.21 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
PubChem CID120926389
Molecular FormulaC14H18BrFN2O2
Molecular Weight345.21 g/mol
Exact Mass344.05
IUPAC Name4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2ccc(F)cc2Br)CCOCC1
InChIInChI=1S/C14H18BrFN2O2/c15-12-7-11(16)2-1-10(12)8-18-13(19)14(9-17)3-5-20-6-4-14/h1-2,7H,3-6,8-9,17H2,(H,18,19)
InChIKeySGJPQERJMBAARS-UHFFFAOYSA-N
XLogP1.96
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-[(2-bromo-5-fluorophenyl)methyl]cycloheptane-1-carboxamide
CID 115443918
4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
CID 115439740
4-(aminomethyl)-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]oxane-4-carboxamide
CID 120930060
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884
1-(aminomethyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 115182668
4-(aminomethyl)-N-[(2-methylphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120919233
4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120925200
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80587002
1-(aminomethyl)-N-[(2-bromophenyl)methyl]cyclobutane-1-carboxamide
CID 113311677
4-(aminomethyl)-N-[(2-chloro-6-fluorophenyl)methyl]oxane-4-carboxamide
CID 120921952

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide (CID 120926389) is 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide is NCC1(C(=O)NCc2ccc(F)cc2Br)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide?
The InChIKey is SGJPQERJMBAARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O2/c15-12-7-11(16)2-1-10(12)8-18-13(19)14(9-17)3-5-20-6-4-14/h1-2,7H,3-6,8-9,17H2,(H,18,19).
What are the key properties of 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide has a molecular weight of 345.21 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 120926389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).