1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine

C13H22N4O — CID 79077642

IUPAC1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cncn1CC1CN2CCCC2CO1
InChIInChI=1S/C13H22N4O/c1-14-5-12-6-15-10-17(12)8-13-7-16-4-2-3-11(16)9-18-13/h6,10-11,13-14H,2-5,7-9H2,1H3
InChIKeyKYPMOOZXGRGZRV-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.47
Rot. Bonds4

About 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine

1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine (PubChem CID 79077642) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine
PubChem CID79077642
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cncn1CC1CN2CCCC2CO1
InChIInChI=1S/C13H22N4O/c1-14-5-12-6-15-10-17(12)8-13-7-16-4-2-3-11(16)9-18-13/h6,10-11,13-14H,2-5,7-9H2,1H3
InChIKeyKYPMOOZXGRGZRV-UHFFFAOYSA-N
XLogP0.47
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine (CID 79077642) is 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine is CNCc1cncn1CC1CN2CCCC2CO1.
What is the InChIKey of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine?
The InChIKey is KYPMOOZXGRGZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-14-5-12-6-15-10-17(12)8-13-7-16-4-2-3-11(16)9-18-13/h6,10-11,13-14H,2-5,7-9H2,1H3.
What are the key properties of 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine?
1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine has a molecular weight of 250.35 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)imidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 79077642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).