4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline

C21H25N3 — CID 18738599

IUPAC4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline
SMILESCc1cc2c(cc1C)C1CN(C)CCC1N=C2c1ccc(N)cc1
InChIInChI=1S/C21H25N3/c1-13-10-17-18(11-14(13)2)21(15-4-6-16(22)7-5-15)23-20-8-9-24(3)12-19(17)20/h4-7,10-11,19-20H,8-9,12,22H2,1-3H3
InChIKeyGDAPDFUBXRJACK-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.52
Rot. Bonds1

About 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline

4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline (PubChem CID 18738599) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline.

Molecular Properties

Compound Name4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline
PubChem CID18738599
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline
SMILESCc1cc2c(cc1C)C1CN(C)CCC1N=C2c1ccc(N)cc1
InChIInChI=1S/C21H25N3/c1-13-10-17-18(11-14(13)2)21(15-4-6-16(22)7-5-15)23-20-8-9-24(3)12-19(17)20/h4-7,10-11,19-20H,8-9,12,22H2,1-3H3
InChIKeyGDAPDFUBXRJACK-UHFFFAOYSA-N
XLogP3.52
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline?
The IUPAC name of 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline (CID 18738599) is 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline.
What is the SMILES notation for 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline?
The canonical SMILES for 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline is Cc1cc2c(cc1C)C1CN(C)CCC1N=C2c1ccc(N)cc1.
What is the InChIKey of 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline?
The InChIKey is GDAPDFUBXRJACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-13-10-17-18(11-14(13)2)21(15-4-6-16(22)7-5-15)23-20-8-9-24(3)12-19(17)20/h4-7,10-11,19-20H,8-9,12,22H2,1-3H3.
What are the key properties of 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline?
4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline has a molecular weight of 319.45 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)aniline is sourced from PubChem (CID 18738599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).