1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium

C25H48FNO3Y — CID 142399627

IUPAC1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium
SMILESCCCCOCC(C)(C)CC.CNC(C)(C)c1ccc(F)c(OCC2CC2)c1.CO.[H][H].[Y]
InChIInChI=1S/C14H20FNO.C10H22O.CH4O.Y.H2/c1-14(2,16-3)11-6-7-12(15)13(8-11)17-9-10-4-5-10;1-5-7-8-11-9-10(3,4)6-2;1-2;;/h6-8,10,16H,4-5,9H2,1-3H3;5-9H2,1-4H3;2H,1H3;;1H
InChIKeyAWWDVMSCBHPNDZ-UHFFFAOYSA-N
MW518.57 g/mol
LogP6.16
Rot. Bonds11

About 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium

1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium (PubChem CID 142399627) has the molecular formula C25H48FNO3Y and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium.

Molecular Properties

Compound Name1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium
PubChem CID142399627
Molecular FormulaC25H48FNO3Y
Molecular Weight518.57 g/mol
Exact Mass518.27
IUPAC Name1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium
SMILESCCCCOCC(C)(C)CC.CNC(C)(C)c1ccc(F)c(OCC2CC2)c1.CO.[H][H].[Y]
InChIInChI=1S/C14H20FNO.C10H22O.CH4O.Y.H2/c1-14(2,16-3)11-6-7-12(15)13(8-11)17-9-10-4-5-10;1-5-7-8-11-9-10(3,4)6-2;1-2;;/h6-8,10,16H,4-5,9H2,1-3H3;5-9H2,1-4H3;2H,1H3;;1H
InChIKeyAWWDVMSCBHPNDZ-UHFFFAOYSA-N
XLogP6.16
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
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 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium?
The IUPAC name of 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium (CID 142399627) is 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium.
What is the SMILES notation for 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium?
The canonical SMILES for 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium is CCCCOCC(C)(C)CC.CNC(C)(C)c1ccc(F)c(OCC2CC2)c1.CO.[H][H].[Y].
What is the InChIKey of 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium?
The InChIKey is AWWDVMSCBHPNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO.C10H22O.CH4O.Y.H2/c1-14(2,16-3)11-6-7-12(15)13(8-11)17-9-10-4-5-10;1-5-7-8-11-9-10(3,4)6-2;1-2;;/h6-8,10,16H,4-5,9H2,1-3H3;5-9H2,1-4H3;2H,1H3;;1H.
What are the key properties of 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium?
1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium has a molecular weight of 518.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2,2-dimethylbutane;2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylpropan-2-amine;methanol;molecular hydrogen;yttrium is sourced from PubChem (CID 142399627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).