N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine

C13H28FNO2 — CID 161036345

IUPACN-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine
SMILESCCCOCCOCC(F)CCNC(C)(C)C
InChIInChI=1S/C13H28FNO2/c1-5-8-16-9-10-17-11-12(14)6-7-15-13(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyIPMOSKAUTZJFJH-UHFFFAOYSA-N
MW249.37 g/mol
LogP2.55
Rot. Bonds10

About N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine

N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine (PubChem CID 161036345) has the molecular formula C13H28FNO2 and a molecular weight of 249.37 g/mol. Its IUPAC name is N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine
PubChem CID161036345
Molecular FormulaC13H28FNO2
Molecular Weight249.37 g/mol
Exact Mass249.21
IUPAC NameN-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine
SMILESCCCOCCOCC(F)CCNC(C)(C)C
InChIInChI=1S/C13H28FNO2/c1-5-8-16-9-10-17-11-12(14)6-7-15-13(2,3)4/h12,15H,5-11H2,1-4H3
InChIKeyIPMOSKAUTZJFJH-UHFFFAOYSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-[2-(tert-butylamino)ethoxy]-3-fluorobutan-1-amine
CID 138460816
N-tert-butyl-3-fluoro-4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]butan-1-amine
CID 138461009
N-[2-fluoro-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]-2-methylpropan-2-amine
CID 141645506
N-tert-butyl-3,3-difluoro-4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]butan-1-amine
CID 141645572
N-tert-butyl-3,3-difluoro-4-[2-(2-propan-2-yloxyethoxy)ethoxy]butan-1-amine
CID 146574409
2-[2-[4-(Tert-butylamino)-2-fluorobutoxy]ethoxy]ethanol
CID 153623151
4-(2-aminoethoxy)-N-tert-butyl-3-fluorobutan-1-amine
CID 156047429
N-tert-butyl-3,3-difluoro-4-(2-propoxyethoxy)butan-1-amine
CID 161036346
N-(3-butoxy-2-fluoropropyl)-2-methylpropan-2-amine
CID 161286342
N-[2-fluoro-3-(2-propoxyethoxy)propyl]-2-methylpropan-2-amine
CID 161286344
N-[2,2-difluoro-3-(2-propoxyethoxy)propyl]-2-methylpropan-2-amine
CID 161286345
N-tert-butyl-3-fluoro-4-propoxybutan-1-amine
CID 161607676

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine (CID 161036345) is N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine is CCCOCCOCC(F)CCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
The InChIKey is IPMOSKAUTZJFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FNO2/c1-5-8-16-9-10-17-11-12(14)6-7-15-13(2,3)4/h12,15H,5-11H2,1-4H3.
What are the key properties of N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine?
N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine has a molecular weight of 249.37 g/mol, XLogP of 2.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-fluoro-4-(2-propoxyethoxy)butan-1-amine is sourced from PubChem (CID 161036345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).