4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide

C12H17BrN2O2S — CID 115439740

IUPAC4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2sccc2Br)CCOCC1
InChIInChI=1S/C12H17BrN2O2S/c13-9-1-6-18-10(9)7-15-11(16)12(8-14)2-4-17-5-3-12/h1,6H,2-5,7-8,14H2,(H,15,16)
InChIKeyJOPDLKNTIOWTGI-UHFFFAOYSA-N
MW333.25 g/mol
LogP1.88
Rot. Bonds4

About 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide

4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide (PubChem CID 115439740) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
PubChem CID115439740
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide
SMILESNCC1(C(=O)NCc2sccc2Br)CCOCC1
InChIInChI=1S/C12H17BrN2O2S/c13-9-1-6-18-10(9)7-15-11(16)12(8-14)2-4-17-5-3-12/h1,6H,2-5,7-8,14H2,(H,15,16)
InChIKeyJOPDLKNTIOWTGI-UHFFFAOYSA-N
XLogP1.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(5-bromothiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120925200
4-(aminomethyl)-N-[(2-bromo-4-fluorophenyl)methyl]oxane-4-carboxamide
CID 120926389
4-(aminomethyl)-N-(thiophen-3-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120923213
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]oxane-4-carboxamide
CID 107231196
4-(aminomethyl)-N-[(5-ethylthiophen-2-yl)methyl]oxane-4-carboxamide
CID 106011910
4-(aminomethyl)-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]oxane-4-carboxamide
CID 120920453
4-(aminomethyl)-N-(2-bromophenyl)oxane-4-carboxamide
CID 115438925
N-[(3-bromothiophen-2-yl)methyl]morpholine-4-carboxamide
CID 78983752
4-(aminomethyl)-N-[(5-methylthiophen-2-yl)methyl]oxane-4-carboxamide;hydrochloride
CID 120922244
2-[[[4-(aminomethyl)oxane-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115439687
4-(aminomethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]oxane-4-carboxamide;hydrochloride
CID 120930166
4-(aminomethyl)-N-[(2-ethylphenyl)methyl]oxane-4-carboxamide
CID 64679884

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide (CID 115439740) is 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide is NCC1(C(=O)NCc2sccc2Br)CCOCC1.
What is the InChIKey of 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide?
The InChIKey is JOPDLKNTIOWTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c13-9-1-6-18-10(9)7-15-11(16)12(8-14)2-4-17-5-3-12/h1,6H,2-5,7-8,14H2,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide?
4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide has a molecular weight of 333.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(3-bromothiophen-2-yl)methyl]oxane-4-carboxamide is sourced from PubChem (CID 115439740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).