N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine

C18H37F2N3O — CID 134488844

IUPACN-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)N1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C18H37F2N3O/c1-16(2)23-11-9-22(10-12-23)8-6-7-13-24-15-18(19,20)14-21-17(3,4)5/h16,21H,6-15H2,1-5H3
InChIKeyLFWRYRWKJWZZIC-UHFFFAOYSA-N
MW349.51 g/mol
LogP2.83
Rot. Bonds10

About N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine

N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine (PubChem CID 134488844) has the molecular formula C18H37F2N3O and a molecular weight of 349.51 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
PubChem CID134488844
Molecular FormulaC18H37F2N3O
Molecular Weight349.51 g/mol
Exact Mass349.29
IUPAC NameN-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
SMILESCC(C)N1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C18H37F2N3O/c1-16(2)23-11-9-22(10-12-23)8-6-7-13-24-15-18(19,20)14-21-17(3,4)5/h16,21H,6-15H2,1-5H3
InChIKeyLFWRYRWKJWZZIC-UHFFFAOYSA-N
XLogP2.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.51
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-difluoro-3-[4-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
CID 134488842
N-[2,2-difluoro-3-[4-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
CID 134489423
N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
CID 134492953
N-[2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]propyl]-2-methylpropan-2-amine
CID 134492976
N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine
CID 135273168
2,2-difluoro-N-propan-2-yl-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propan-1-amine
CID 139572056
2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane
CID 142386155
2-[4-[4-[2,2-Difluoro-3-(propan-2-ylamino)propoxy]butyl]piperazin-1-yl]ethanol;ethane;molecular hydrogen
CID 142407827
2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]-N-propan-2-ylpropan-1-amine;molecular hydrogen
CID 142596972
3-[(4-Tert-butylpiperazin-1-yl)methyl]-4,4,4-trifluoro-1-[(2-methylpropan-2-yl)oxy]butan-2-amine
CID 146521633
2,2-difluoro-N-methyl-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine
CID 146978068
1-[4-(2,2-Difluorobutoxy)butyl]piperazine
CID 161803888

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine (CID 134488844) is N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine is CC(C)N1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1.
What is the InChIKey of N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
The InChIKey is LFWRYRWKJWZZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37F2N3O/c1-16(2)23-11-9-22(10-12-23)8-6-7-13-24-15-18(19,20)14-21-17(3,4)5/h16,21H,6-15H2,1-5H3.
What are the key properties of N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine has a molecular weight of 349.51 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-3-[4-(4-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 134488844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).