3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

C22H31NO — CID 25023480

IUPAC3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-21(19-9-7-6-8-10-19)22-15-20(24)12-11-18(22)5/h6-12,15-17,21,24H,13-14H2,1-5H3
InChIKeyYVBNIBINRVZCRT-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.34
Rot. Bonds7

About 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol (PubChem CID 25023480) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol.

Molecular Properties

Compound Name3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
PubChem CID25023480
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
SMILESCc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-21(19-9-7-6-8-10-19)22-15-20(24)12-11-18(22)5/h6-12,15-17,21,24H,13-14H2,1-5H3
InChIKeyYVBNIBINRVZCRT-UHFFFAOYSA-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 ≤ 500325.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
The IUPAC name of 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol (CID 25023480) is 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol.
What is the SMILES notation for 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
The canonical SMILES for 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol is Cc1ccc(O)cc1C(CCN(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
The InChIKey is YVBNIBINRVZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-21(19-9-7-6-8-10-19)22-15-20(24)12-11-18(22)5/h6-12,15-17,21,24H,13-14H2,1-5H3.
What are the key properties of 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?
3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol has a molecular weight of 325.50 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 3-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol is sourced from PubChem (CID 25023480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).