1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine

C14H20ClFN4O — CID 103553266

IUPAC1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(NCC2CN3CCCC3CO2)c(F)c1Cl
InChIInChI=1S/C14H20ClFN4O/c15-12-10(17)4-11(18)14(13(12)16)19-5-9-6-20-3-1-2-8(20)7-21-9/h4,8-9,19H,1-3,5-7,17-18H2
InChIKeyBZJIEUFRMWRLKU-UHFFFAOYSA-N
MW314.79 g/mol
LogP1.92
Rot. Bonds3

About 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine

1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine (PubChem CID 103553266) has the molecular formula C14H20ClFN4O and a molecular weight of 314.79 g/mol. Its IUPAC name is 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
PubChem CID103553266
Molecular FormulaC14H20ClFN4O
Molecular Weight314.79 g/mol
Exact Mass314.13
IUPAC Name1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(NCC2CN3CCCC3CO2)c(F)c1Cl
InChIInChI=1S/C14H20ClFN4O/c15-12-10(17)4-11(18)14(13(12)16)19-5-9-6-20-3-1-2-8(20)7-21-9/h4,8-9,19H,1-3,5-7,17-18H2
InChIKeyBZJIEUFRMWRLKU-UHFFFAOYSA-N
XLogP1.92
TPSA76.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine with MolForge

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Related Compounds

1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
CID 106890562
2-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylpyridine-2,5-diamine
CID 79176823
3-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)benzene-1,3-diamine
CID 79081974
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine
CID 79083092
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethylpyrimidin-2-amine
CID 79071229
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine
CID 113367382
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,5-dichloropyridin-2-amine
CID 79072221
4-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)pyrimidine-4,5-diamine
CID 79916509
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 80946821
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-chlorobenzonitrile
CID 79071928
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
CID 79633146

Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine (CID 103553266) is 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine is Nc1cc(N)c(NCC2CN3CCCC3CO2)c(F)c1Cl.
What is the InChIKey of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
The InChIKey is BZJIEUFRMWRLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN4O/c15-12-10(17)4-11(18)14(13(12)16)19-5-9-6-20-3-1-2-8(20)7-21-9/h4,8-9,19H,1-3,5-7,17-18H2.
What are the key properties of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine?
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine has a molecular weight of 314.79 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103553266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).