1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

C24H33N3O — CID 86729232

About 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol

1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (PubChem CID 86729232) has the molecular formula C24H33N3O and a molecular weight of 379.55 g/mol. Its IUPAC name is 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• PubChem CID: 86729232
• Molecular Formula: C24H33N3O
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.26
• IUPAC Name: 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
• SMILES: OC(CNc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C24H33N3O/c28-24(18-27-13-12-20-7-1-2-8-21(20)17-27)16-26-23-11-5-6-19(14-23)15-25-22-9-3-4-10-22/h1-2,5-8,11,14,22,24-26,28H,3-4,9-10,12-13,15-18H2
• InChIKey: YNVDQPSSKYZELW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 47.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The IUPAC name of 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol (CID 86729232) is 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol.

What is the SMILES notation for 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The canonical SMILES for 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is OC(CNc1cccc(CNC2CCCC2)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

The InChIKey is YNVDQPSSKYZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O/c28-24(18-27-13-12-20-7-1-2-8-21(20)17-27)16-26-23-11-5-6-19(14-23)15-25-22-9-3-4-10-22/h1-2,5-8,11,14,22,24-26,28H,3-4,9-10,12-13,15-18H2.

What are the key properties of 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol?

1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol has a molecular weight of 379.55 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(cyclopentylamino)methyl]anilino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol is sourced from PubChem (CID 86729232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).