5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine

C30H32N2O2 — CID 144582208

About 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine

5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine (PubChem CID 144582208) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine.

Molecular Properties

• Compound Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine
• PubChem CID: 144582208
• Molecular Formula: C30H32N2O2
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25
• IUPAC Name: 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine
• SMILES: CN[C@H](C)c1cccc2ccccc12.Cc1ccc(N2CCCc3ccccc32)cc1C(=O)O
• InChI: InChI=1S/C17H17NO2.C13H15N/c1-12-8-9-14(11-15(12)17(19)20)18-10-4-6-13-5-2-3-7-16(13)18;1-10(14-2)12-9-5-7-11-6-3-4-8-13(11)12/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20);3-10,14H,1-2H3/t;10-/m.1/s1
• InChIKey: VLEFMVGOLJEAQL-RLGBJRSSSA-N
• XLogP: 6.90
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine?

The IUPAC name of 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine (CID 144582208) is 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine.

What is the SMILES notation for 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine?

The canonical SMILES for 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine is CN[C@H](C)c1cccc2ccccc12.Cc1ccc(N2CCCc3ccccc32)cc1C(=O)O.

What is the InChIKey of 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine?

The InChIKey is VLEFMVGOLJEAQL-RLGBJRSSSA-N. The full InChI is InChI=1S/C17H17NO2.C13H15N/c1-12-8-9-14(11-15(12)17(19)20)18-10-4-6-13-5-2-3-7-16(13)18;1-10(14-2)12-9-5-7-11-6-3-4-8-13(11)12/h2-3,5,7-9,11H,4,6,10H2,1H3,(H,19,20);3-10,14H,1-2H3/t;10-/m.1/s1.

What are the key properties of 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine?

5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine has a molecular weight of 452.60 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid;(1R)-N-methyl-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 144582208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).