ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine

C28H38N4O2 — CID 144987163

About ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine

ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine (PubChem CID 144987163) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine
• PubChem CID: 144987163
• Molecular Formula: C28H38N4O2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.30
• IUPAC Name: ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine
• SMILES: CC.CN(C)c1ccc(N(C)c2ccc3c(c2)CCCC3)cc1.CNc1cnccc1C(=O)O
• InChI: InChI=1S/C19H24N2.C7H8N2O2.C2H6/c1-20(2)17-10-12-18(13-11-17)21(3)19-9-8-15-6-4-5-7-16(15)14-19;1-8-6-4-9-3-2-5(6)7(10)11;1-2/h8-14H,4-7H2,1-3H3;2-4,8H,1H3,(H,10,11);1-2H3
• InChIKey: HAYFLBXGDAQYGM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine?

The IUPAC name of ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine (CID 144987163) is ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine.

What is the SMILES notation for ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine?

The canonical SMILES for ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine is CC.CN(C)c1ccc(N(C)c2ccc3c(c2)CCCC3)cc1.CNc1cnccc1C(=O)O.

What is the InChIKey of ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine?

The InChIKey is HAYFLBXGDAQYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2.C7H8N2O2.C2H6/c1-20(2)17-10-12-18(13-11-17)21(3)19-9-8-15-6-4-5-7-16(15)14-19;1-8-6-4-9-3-2-5(6)7(10)11;1-2/h8-14H,4-7H2,1-3H3;2-4,8H,1H3,(H,10,11);1-2H3.

What are the key properties of ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine?

ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine has a molecular weight of 462.64 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(methylamino)pyridine-4-carboxylic acid;1-N,1-N,4-N-trimethyl-4-N-(5,6,7,8-tetrahydronaphthalen-2-yl)benzene-1,4-diamine is sourced from PubChem (CID 144987163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).