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

C16H33F2N3O — CID 134492953

IUPACN-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
SMILESCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C16H33F2N3O/c1-15(2,3)19-13-16(17,18)14-22-12-6-5-7-21-10-8-20(4)9-11-21/h19H,5-14H2,1-4H3
InChIKeyJCCHAWXEHQPSKF-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.05
Rot. Bonds9

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

N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine (PubChem CID 134492953) has the molecular formula C16H33F2N3O and a molecular weight of 321.46 g/mol. Its IUPAC name is N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
PubChem CID134492953
Molecular FormulaC16H33F2N3O
Molecular Weight321.46 g/mol
Exact Mass321.26
IUPAC NameN-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
SMILESCN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1
InChIInChI=1S/C16H33F2N3O/c1-15(2,3)19-13-16(17,18)14-22-12-6-5-7-21-10-8-20(4)9-11-21/h19H,5-14H2,1-4H3
InChIKeyJCCHAWXEHQPSKF-UHFFFAOYSA-N
XLogP2.05
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.05
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-propan-2-ylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine
CID 134488844
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-(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
3-[4-(4-Ethylpiperazin-1-yl)butoxy]-2,2-difluoropropan-1-amine;molecular hydrogen
CID 142367734
1-[4-(2,2-Difluoro-3-methoxypropoxy)butyl]piperazine;ethane
CID 142368046
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
CID 142386107
2,2-difluoro-N-methyl-3-(4-piperazin-1-ylbutoxy)propan-1-amine;ethane
CID 142386155
2,2-Difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propan-1-amine;ethane
CID 142390356
2,2-difluoro-3-[4-[4-(2-methoxyethyl)piperazin-1-yl]butoxy]-N-methylpropan-1-amine;ethane
CID 142407965

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine (CID 134492953) is N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine is CN1CCN(CCCCOCC(F)(F)CNC(C)(C)C)CC1.
What is the InChIKey of N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
The InChIKey is JCCHAWXEHQPSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2N3O/c1-15(2,3)19-13-16(17,18)14-22-12-6-5-7-21-10-8-20(4)9-11-21/h19H,5-14H2,1-4H3.
What are the key properties of N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine?
N-[2,2-difluoro-3-[4-(4-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine has a molecular weight of 321.46 g/mol, XLogP of 2.05, 9 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-methylpiperazin-1-yl)butoxy]propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 134492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).