4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide

C15H21BrN2O3 — CID 115294053

IUPAC4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2(N)CCOCC2)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-10(11-3-4-13(20-2)12(16)9-11)18-14(19)15(17)5-7-21-8-6-15/h3-4,9-10H,5-8,17H2,1-2H3,(H,18,19)
InChIKeyJFINCYWNRASNFY-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.14
Rot. Bonds4

About 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide

4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide (PubChem CID 115294053) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide
PubChem CID115294053
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide
SMILESCOc1ccc(C(C)NC(=O)C2(N)CCOCC2)cc1Br
InChIInChI=1S/C15H21BrN2O3/c1-10(11-3-4-13(20-2)12(16)9-11)18-14(19)15(17)5-7-21-8-6-15/h3-4,9-10H,5-8,17H2,1-2H3,(H,18,19)
InChIKeyJFINCYWNRASNFY-UHFFFAOYSA-N
XLogP2.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxolane-3-carboxamide
CID 64891134
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxane-4-carboxamide
CID 115295221
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115295213
1-amino-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 81179721
4-amino-N-[(1R)-1-phenylethyl]oxane-4-carboxamide
CID 113280798
N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 47119084
3-amino-N-[1-(3,4-difluorophenyl)ethyl]oxolane-3-carboxamide
CID 64892108
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
2-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]acetamide
CID 43713382
1-amino-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119288209
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-methoxypropanamide
CID 112685677

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide (CID 115294053) is 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide is COc1ccc(C(C)NC(=O)C2(N)CCOCC2)cc1Br.
What is the InChIKey of 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide?
The InChIKey is JFINCYWNRASNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-10(11-3-4-13(20-2)12(16)9-11)18-14(19)15(17)5-7-21-8-6-15/h3-4,9-10H,5-8,17H2,1-2H3,(H,18,19).
What are the key properties of 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide?
4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide has a molecular weight of 357.25 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(3-bromo-4-methoxyphenyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 115294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).