1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

C29H39F3N4O2 — CID 171924326

About 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine

1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 171924326) has the molecular formula C29H39F3N4O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
• PubChem CID: 171924326
• Molecular Formula: C29H39F3N4O2
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.30
• IUPAC Name: 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
• SMILES: CN(C)CCNCc1ccccc1C(F)(F)F.O=C(O)C1(Nc2cccc3c2CCN(CC2CC2)C3)CC1
• InChI: InChI=1S/C17H22N2O2.C12H17F3N2/c20-16(21)17(7-8-17)18-15-3-1-2-13-11-19(9-6-14(13)15)10-12-4-5-12;1-17(2)8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h1-3,12,18H,4-11H2,(H,20,21);3-6,16H,7-9H2,1-2H3
• InChIKey: DKYAMOGVKJWLNE-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?

The IUPAC name of 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine (CID 171924326) is 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine.

What is the SMILES notation for 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?

The canonical SMILES for 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is CN(C)CCNCc1ccccc1C(F)(F)F.O=C(O)C1(Nc2cccc3c2CCN(CC2CC2)C3)CC1.

What is the InChIKey of 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?

The InChIKey is DKYAMOGVKJWLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2.C12H17F3N2/c20-16(21)17(7-8-17)18-15-3-1-2-13-11-19(9-6-14(13)15)10-12-4-5-12;1-17(2)8-7-16-9-10-5-3-4-6-11(10)12(13,14)15/h1-3,12,18H,4-11H2,(H,20,21);3-6,16H,7-9H2,1-2H3.

What are the key properties of 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine?

1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 532.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]cyclopropane-1-carboxylic acid;N',N'-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 171924326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).