N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine

C19H39F2N3O — CID 135273168

IUPACN-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)(F)COCCCCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C19H39F2N3O/c1-17(2,3)22-15-19(20,21)16-25-14-8-7-9-23-10-12-24(13-11-23)18(4,5)6/h22H,7-16H2,1-6H3
InChIKeyMYKOYOOIIWFOSQ-UHFFFAOYSA-N
MW363.54 g/mol
LogP3.22
Rot. Bonds9

About N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine

N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine (PubChem CID 135273168) has the molecular formula C19H39F2N3O and a molecular weight of 363.54 g/mol. Its IUPAC name is N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine
PubChem CID135273168
Molecular FormulaC19H39F2N3O
Molecular Weight363.54 g/mol
Exact Mass363.31
IUPAC NameN-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC(F)(F)COCCCCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C19H39F2N3O/c1-17(2,3)22-15-19(20,21)16-25-14-8-7-9-23-10-12-24(13-11-23)18(4,5)6/h22H,7-16H2,1-6H3
InChIKeyMYKOYOOIIWFOSQ-UHFFFAOYSA-N
XLogP3.22
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine (CID 135273168) is N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine is CC(C)(C)NCC(F)(F)COCCCCN1CCN(C(C)(C)C)CC1.
What is the InChIKey of N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine?
The InChIKey is MYKOYOOIIWFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39F2N3O/c1-17(2,3)22-15-19(20,21)16-25-14-8-7-9-23-10-12-24(13-11-23)18(4,5)6/h22H,7-16H2,1-6H3.
What are the key properties of N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine?
N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine has a molecular weight of 363.54 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-tert-butylpiperazin-1-yl)butoxy]-2,2-difluoropropyl]-2-methylpropan-2-amine is sourced from PubChem (CID 135273168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).