4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline

C21H21N3 — CID 15471910

IUPAC4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline
SMILESNc1ccc(-c2ccc(CC3NCCc4ncccc43)cc2)cc1
InChIInChI=1S/C21H21N3/c22-18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-21-19-2-1-12-23-20(19)11-13-24-21/h1-10,12,21,24H,11,13-14,22H2
InChIKeyCVHRITMWXSRNLN-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.76
Rot. Bonds3

About 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline

4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline (PubChem CID 15471910) has the molecular formula C21H21N3 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline.

Molecular Properties

Compound Name4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline
PubChem CID15471910
Molecular FormulaC21H21N3
Molecular Weight315.42 g/mol
Exact Mass315.17
IUPAC Name4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline
SMILESNc1ccc(-c2ccc(CC3NCCc4ncccc43)cc2)cc1
InChIInChI=1S/C21H21N3/c22-18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-21-19-2-1-12-23-20(19)11-13-24-21/h1-10,12,21,24H,11,13-14,22H2
InChIKeyCVHRITMWXSRNLN-UHFFFAOYSA-N
XLogP3.76
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline?
The IUPAC name of 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline (CID 15471910) is 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline.
What is the SMILES notation for 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline?
The canonical SMILES for 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline is Nc1ccc(-c2ccc(CC3NCCc4ncccc43)cc2)cc1.
What is the InChIKey of 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline?
The InChIKey is CVHRITMWXSRNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3/c22-18-9-7-17(8-10-18)16-5-3-15(4-6-16)14-21-19-2-1-12-23-20(19)11-13-24-21/h1-10,12,21,24H,11,13-14,22H2.
What are the key properties of 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline?
4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline has a molecular weight of 315.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,6,7,8-tetrahydro-1,6-naphthyridin-5-ylmethyl)phenyl]aniline is sourced from PubChem (CID 15471910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).