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

C14H20IN3O — CID 79083092

IUPAC1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1NCC1CN2CCCC2CO1
InChIInChI=1S/C14H20IN3O/c15-10-3-4-14(13(16)6-10)17-7-12-8-18-5-1-2-11(18)9-19-12/h3-4,6,11-12,17H,1-2,5,7-9,16H2
InChIKeyRIYHYHCURKMHAA-UHFFFAOYSA-N
MW373.24 g/mol
LogP2.15
Rot. Bonds3

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

1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine (PubChem CID 79083092) has the molecular formula C14H20IN3O and a molecular weight of 373.24 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)-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine
PubChem CID79083092
Molecular FormulaC14H20IN3O
Molecular Weight373.24 g/mol
Exact Mass373.07
IUPAC Name1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1NCC1CN2CCCC2CO1
InChIInChI=1S/C14H20IN3O/c15-10-3-4-14(13(16)6-10)17-7-12-8-18-5-1-2-11(18)9-19-12/h3-4,6,11-12,17H,1-2,5,7-9,16H2
InChIKeyRIYHYHCURKMHAA-UHFFFAOYSA-N
XLogP2.15
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.24
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
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)-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
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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-4-bromobenzenecarbothioamide
CID 114903338
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoropyridin-4-amine
CID 113367382
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-bromopyrimidin-2-amine
CID 78953515
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
2-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethoxypyridine-2,5-diamine
CID 79079795
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)pyridine-2-carbonitrile
CID 79071619

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)-4-iodobenzene-1,2-diamine?
The IUPAC name of 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) is 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine.
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)-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine is Nc1cc(I)ccc1NCC1CN2CCCC2CO1.
What is the InChIKey of 1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine?
The InChIKey is RIYHYHCURKMHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O/c15-10-3-4-14(13(16)6-10)17-7-12-8-18-5-1-2-11(18)9-19-12/h3-4,6,11-12,17H,1-2,5,7-9,16H2.
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)-4-iodobenzene-1,2-diamine?
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-iodobenzene-1,2-diamine has a molecular weight of 373.24 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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)-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 79083092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).