3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol

C16H21N5O — CID 95833645

IUPAC3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol
SMILESCCc1cc(NCCCO)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C16H21N5O/c1-4-12-9-13(17-6-5-7-22)21-16(19-12)14-10(2)8-11(3)18-15(14)20-21/h8-9,17,22H,4-7H2,1-3H3
InChIKeyVROFHAPGQRVNMX-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.25
Rot. Bonds5

About 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol

3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol (PubChem CID 95833645) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol
PubChem CID95833645
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol
SMILESCCc1cc(NCCCO)n2nc3nc(C)cc(C)c3c2n1
InChIInChI=1S/C16H21N5O/c1-4-12-9-13(17-6-5-7-22)21-16(19-12)14-10(2)8-11(3)18-15(14)20-21/h8-9,17,22H,4-7H2,1-3H3
InChIKeyVROFHAPGQRVNMX-UHFFFAOYSA-N
XLogP2.25
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol?
The IUPAC name of 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol (CID 95833645) is 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol is CCc1cc(NCCCO)n2nc3nc(C)cc(C)c3c2n1.
What is the InChIKey of 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol?
The InChIKey is VROFHAPGQRVNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-4-12-9-13(17-6-5-7-22)21-16(19-12)14-10(2)8-11(3)18-15(14)20-21/h8-9,17,22H,4-7H2,1-3H3.
What are the key properties of 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol?
3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol has a molecular weight of 299.38 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-11,13-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-6-yl)amino]propan-1-ol is sourced from PubChem (CID 95833645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).