3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride

C22H32ClNO — CID 15945523

IUPAC3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCc1cc(C)c(C(OCCCNC(C)C)c2ccccc2)c(C)c1.Cl
InChIInChI=1S/C22H31NO.ClH/c1-16(2)23-12-9-13-24-22(20-10-7-6-8-11-20)21-18(4)14-17(3)15-19(21)5;/h6-8,10-11,14-16,22-23H,9,12-13H2,1-5H3;1H
InChIKeyQMLJHMINOXXOHR-UHFFFAOYSA-N
MW361.96 g/mol
LogP5.53
Rot. Bonds8

About 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride

3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride (PubChem CID 15945523) has the molecular formula C22H32ClNO and a molecular weight of 361.96 g/mol. Its IUPAC name is 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride
PubChem CID15945523
Molecular FormulaC22H32ClNO
Molecular Weight361.96 g/mol
Exact Mass361.22
IUPAC Name3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride
SMILESCc1cc(C)c(C(OCCCNC(C)C)c2ccccc2)c(C)c1.Cl
InChIInChI=1S/C22H31NO.ClH/c1-16(2)23-12-9-13-24-22(20-10-7-6-8-11-20)21-18(4)14-17(3)15-19(21)5;/h6-8,10-11,14-16,22-23H,9,12-13H2,1-5H3;1H
InChIKeyQMLJHMINOXXOHR-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.96
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride (CID 15945523) is 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride is Cc1cc(C)c(C(OCCCNC(C)C)c2ccccc2)c(C)c1.Cl.
What is the InChIKey of 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
The InChIKey is QMLJHMINOXXOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO.ClH/c1-16(2)23-12-9-13-24-22(20-10-7-6-8-11-20)21-18(4)14-17(3)15-19(21)5;/h6-8,10-11,14-16,22-23H,9,12-13H2,1-5H3;1H.
What are the key properties of 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride?
3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride has a molecular weight of 361.96 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenyl-(2,4,6-trimethylphenyl)methoxy]-N-propan-2-ylpropan-1-amine;hydrochloride is sourced from PubChem (CID 15945523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).