N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline

C21H25N3 — CID 2737866

IUPACN,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline
SMILESCN(C)c1ccc(C2C3CCCc4ccccc4C3=NN2C)cc1
InChIInChI=1S/C21H25N3/c1-23(2)17-13-11-16(12-14-17)21-19-10-6-8-15-7-4-5-9-18(15)20(19)22-24(21)3/h4-5,7,9,11-14,19,21H,6,8,10H2,1-3H3
InChIKeyZEGXDKXOBNMNHM-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.10
Rot. Bonds2

About N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline

N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline (PubChem CID 2737866) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline
PubChem CID2737866
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC NameN,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline
SMILESCN(C)c1ccc(C2C3CCCc4ccccc4C3=NN2C)cc1
InChIInChI=1S/C21H25N3/c1-23(2)17-13-11-16(12-14-17)21-19-10-6-8-15-7-4-5-9-18(15)20(19)22-24(21)3/h4-5,7,9,11-14,19,21H,6,8,10H2,1-3H3
InChIKeyZEGXDKXOBNMNHM-UHFFFAOYSA-N
XLogP4.10
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline (CID 2737866) is N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline is CN(C)c1ccc(C2C3CCCc4ccccc4C3=NN2C)cc1.
What is the InChIKey of N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline?
The InChIKey is ZEGXDKXOBNMNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-23(2)17-13-11-16(12-14-17)21-19-10-6-8-15-7-4-5-9-18(15)20(19)22-24(21)3/h4-5,7,9,11-14,19,21H,6,8,10H2,1-3H3.
What are the key properties of N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline?
N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline has a molecular weight of 319.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(4-methyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-5-yl)aniline is sourced from PubChem (CID 2737866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).