N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine

C14H24BrN5O — CID 106462691

IUPACN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)nnn1C)C1CN2CCCC2CO1
InChIInChI=1S/C14H24BrN5O/c1-3-6-16-12(13-14(15)17-18-19(13)2)11-8-20-7-4-5-10(20)9-21-11/h10-12,16H,3-9H2,1-2H3
InChIKeyKBADRGASGULEQG-UHFFFAOYSA-N
MW358.28 g/mol
LogP1.48
Rot. Bonds5

About N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine

N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 106462691) has the molecular formula C14H24BrN5O and a molecular weight of 358.28 g/mol. Its IUPAC name is N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID106462691
Molecular FormulaC14H24BrN5O
Molecular Weight358.28 g/mol
Exact Mass357.12
IUPAC NameN-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(Br)nnn1C)C1CN2CCCC2CO1
InChIInChI=1S/C14H24BrN5O/c1-3-6-16-12(13-14(15)17-18-19(13)2)11-8-20-7-4-5-10(20)9-21-11/h10-12,16H,3-9H2,1-2H3
InChIKeyKBADRGASGULEQG-UHFFFAOYSA-N
XLogP1.48
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 79602260
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131121
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-propylbutan-1-amine
CID 79089432
N-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methyltriazol-4-yl)ethyl]propan-1-amine
CID 107050078
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(cyclopropyl)methyl]propan-1-amine
CID 79088426
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-methyl-N-propylbutan-1-amine
CID 79446358
N-[(5-bromo-3-methyltriazol-4-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 106464590
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79089056
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,4-dimethyl-N-propylpentan-1-amine
CID 79088329
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 79088876
(1S)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)propan-1-amine
CID 104932294
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-bromo-1,3-dimethylpyrazol-5-yl)ethanol
CID 79086818

Frequently Asked Questions

What is the IUPAC name of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine (CID 106462691) is N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine is CCCNC(c1c(Br)nnn1C)C1CN2CCCC2CO1.
What is the InChIKey of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is KBADRGASGULEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN5O/c1-3-6-16-12(13-14(15)17-18-19(13)2)11-8-20-7-4-5-10(20)9-21-11/h10-12,16H,3-9H2,1-2H3.
What are the key properties of N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine?
N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 358.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 106462691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).