4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride

C29H47ClN2O — CID 18357394

About 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride

4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride (PubChem CID 18357394) has the molecular formula C29H47ClN2O and a molecular weight of 475.16 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
• PubChem CID: 18357394
• Molecular Formula: C29H47ClN2O
• Molecular Weight: 475.16 g/mol
• Exact Mass: 474.34
• IUPAC Name: 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride
• SMILES: CC(C)N(CCc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1)C(C)C.Cl
• InChI: InChI=1S/C29H46N2O.ClH/c1-21(2)30(22(3)4)18-16-25-14-15-29(32)28(20-25)27(26-12-10-9-11-13-26)17-19-31(23(5)6)24(7)8;/h9-15,20-24,27,32H,16-19H2,1-8H3;1H
• InChIKey: BSFNMJAZQOYYHB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 26.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.16
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?

The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride (CID 18357394) is 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride.

What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?

The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride is CC(C)N(CCc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1)C(C)C.Cl.

What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?

The InChIKey is BSFNMJAZQOYYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O.ClH/c1-21(2)30(22(3)4)18-16-25-14-15-29(32)28(20-25)27(26-12-10-9-11-13-26)17-19-31(23(5)6)24(7)8;/h9-15,20-24,27,32H,16-19H2,1-8H3;1H.

What are the key properties of 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride?

4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride has a molecular weight of 475.16 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[di(propan-2-yl)amino]ethyl]-2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol;hydrochloride is sourced from PubChem (CID 18357394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).