4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol

C22H31NO — CID 25213778

IUPAC4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
SMILES[2H]C([2H])(N(C(C)C)C(C)C)C([2H])([2H])[C@]([2H])(c1ccccc1)c1cc(C)ccc1O
InChIInChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1/i13D2,14D2,20D
InChIKeyOOGJQPCLVADCPB-IIKKOLRMSA-N
MW330.53 g/mol
LogP5.34
Rot. Bonds7

About 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol

4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol (PubChem CID 25213778) has the molecular formula C22H31NO and a molecular weight of 330.53 g/mol. Its IUPAC name is 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
PubChem CID25213778
Molecular FormulaC22H31NO
Molecular Weight330.53 g/mol
Exact Mass330.27
IUPAC Name4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol
SMILES[2H]C([2H])(N(C(C)C)C(C)C)C([2H])([2H])[C@]([2H])(c1ccccc1)c1cc(C)ccc1O
InChIInChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1/i13D2,14D2,20D
InChIKeyOOGJQPCLVADCPB-IIKKOLRMSA-N
XLogP5.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.53
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
The IUPAC name of 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol (CID 25213778) is 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol.
What is the SMILES notation for 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
The canonical SMILES for 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol is [2H]C([2H])(N(C(C)C)C(C)C)C([2H])([2H])[C@]([2H])(c1ccccc1)c1cc(C)ccc1O.
What is the InChIKey of 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
The InChIKey is OOGJQPCLVADCPB-IIKKOLRMSA-N. The full InChI is InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1/i13D2,14D2,20D.
What are the key properties of 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol?
4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol has a molecular weight of 330.53 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1R)-1,2,2,3,3-pentadeuterio-3-[di(propan-2-yl)amino]-1-phenylpropyl]phenol is sourced from PubChem (CID 25213778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).