3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline

C16H17N5 — CID 136840867

IUPAC3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline
SMILESCc1ccc2c3n(nc2n1)C(c1cccc(N)c1)CCN3
InChIInChI=1S/C16H17N5/c1-10-5-6-13-15(19-10)20-21-14(7-8-18-16(13)21)11-3-2-4-12(17)9-11/h2-6,9,14,18H,7-8,17H2,1H3
InChIKeyWJOUBRMTNYPAHA-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.73
Rot. Bonds1

About 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline

3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline (PubChem CID 136840867) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline.

Molecular Properties

Compound Name3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline
PubChem CID136840867
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline
SMILESCc1ccc2c3n(nc2n1)C(c1cccc(N)c1)CCN3
InChIInChI=1S/C16H17N5/c1-10-5-6-13-15(19-10)20-21-14(7-8-18-16(13)21)11-3-2-4-12(17)9-11/h2-6,9,14,18H,7-8,17H2,1H3
InChIKeyWJOUBRMTNYPAHA-UHFFFAOYSA-N
XLogP2.73
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline?
The IUPAC name of 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline (CID 136840867) is 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline.
What is the SMILES notation for 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline?
The canonical SMILES for 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline is Cc1ccc2c3n(nc2n1)C(c1cccc(N)c1)CCN3.
What is the InChIKey of 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline?
The InChIKey is WJOUBRMTNYPAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-10-5-6-13-15(19-10)20-21-14(7-8-18-16(13)21)11-3-2-4-12(17)9-11/h2-6,9,14,18H,7-8,17H2,1H3.
What are the key properties of 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline?
3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline has a molecular weight of 279.35 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline is sourced from PubChem (CID 136840867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).