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

C22H32ClNO — CID 46911937

IUPAC2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride
SMILESCc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.Cl
InChIInChI=1S/C22H31NO.ClH/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;1H/t20-;/m1./s1
InChIKeyFSUOGWPKKKHHHM-VEIFNGETSA-N
MW361.96 g/mol
LogP5.76
Rot. Bonds7

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

2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride (PubChem CID 46911937) has the molecular formula C22H32ClNO and a molecular weight of 361.96 g/mol. Its IUPAC name is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride
PubChem CID46911937
Molecular FormulaC22H32ClNO
Molecular Weight361.96 g/mol
Exact Mass361.22
IUPAC Name2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride
SMILESCc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.Cl
InChIInChI=1S/C22H31NO.ClH/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;1H/t20-;/m1./s1
InChIKeyFSUOGWPKKKHHHM-VEIFNGETSA-N
XLogP5.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.96
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride (CID 46911937) is 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride is Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.Cl.
What is the InChIKey of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride?
The InChIKey is FSUOGWPKKKHHHM-VEIFNGETSA-N. The full InChI is InChI=1S/C22H31NO.ClH/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;1H/t20-;/m1./s1.
What are the key properties of 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride?
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride has a molecular weight of 361.96 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol;hydrochloride is sourced from PubChem (CID 46911937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).