4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile

C17H23N3O — CID 114480507

IUPAC4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C17H23N3O/c1-13-7-14(8-18)4-5-15(13)9-19-10-17-11-20-6-2-3-16(20)12-21-17/h4-5,7,16-17,19H,2-3,6,9-12H2,1H3
InChIKeySBXMHXGYRJSBNG-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.82
Rot. Bonds4

About 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile

4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile (PubChem CID 114480507) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
PubChem CID114480507
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C17H23N3O/c1-13-7-14(8-18)4-5-15(13)9-19-10-17-11-20-6-2-3-16(20)12-21-17/h4-5,7,16-17,19H,2-3,6,9-12H2,1H3
InChIKeySBXMHXGYRJSBNG-UHFFFAOYSA-N
XLogP1.82
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 79082499
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-aminobenzonitrile
CID 79082291
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-bromo-2-chlorophenyl)methyl]methanamine
CID 115653463
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-cyanobenzamide
CID 49097662
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-cyanobenzamide
CID 94816651
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 78952231
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide
CID 79082416
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-cyanobenzamide
CID 94810921
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(6-methyl-3-pyridinyl)methyl]methanamine
CID 104753636
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 78943292
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol
CID 115951720

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile (CID 114480507) is 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1CNCC1CN2CCCC2CO1.
What is the InChIKey of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile?
The InChIKey is SBXMHXGYRJSBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-7-14(8-18)4-5-15(13)9-19-10-17-11-20-6-2-3-16(20)12-21-17/h4-5,7,16-17,19H,2-3,6,9-12H2,1H3.
What are the key properties of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile?
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile has a molecular weight of 285.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).