3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine

C28H35NO3 — CID 141046046

IUPAC3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1c(OCCCN(C)C)ccc(-c2ccc(OC(C)(C)C)cc2)c1-c1ccccc1
InChIInChI=1S/C28H35NO3/c1-28(2,3)32-23-15-13-21(14-16-23)24-17-18-25(31-20-10-19-29(4)5)27(30-6)26(24)22-11-8-7-9-12-22/h7-9,11-18H,10,19-20H2,1-6H3
InChIKeyIXGXZMCDHNQEOB-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.54
Rot. Bonds9

About 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine

3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 141046046) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine
PubChem CID141046046
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine
SMILESCOc1c(OCCCN(C)C)ccc(-c2ccc(OC(C)(C)C)cc2)c1-c1ccccc1
InChIInChI=1S/C28H35NO3/c1-28(2,3)32-23-15-13-21(14-16-23)24-17-18-25(31-20-10-19-29(4)5)27(30-6)26(24)22-11-8-7-9-12-22/h7-9,11-18H,10,19-20H2,1-6H3
InChIKeyIXGXZMCDHNQEOB-UHFFFAOYSA-N
XLogP6.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine (CID 141046046) is 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine is COc1c(OCCCN(C)C)ccc(-c2ccc(OC(C)(C)C)cc2)c1-c1ccccc1.
What is the InChIKey of 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is IXGXZMCDHNQEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-28(2,3)32-23-15-13-21(14-16-23)24-17-18-25(31-20-10-19-29(4)5)27(30-6)26(24)22-11-8-7-9-12-22/h7-9,11-18H,10,19-20H2,1-6H3.
What are the key properties of 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine?
3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 433.59 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 141046046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).