N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine

C13H29FN2O — CID 167254516

IUPACN-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine
SMILESCC(C)NCCOCC(F)CCNC(C)(C)C
InChIInChI=1S/C13H29FN2O/c1-11(2)15-8-9-17-10-12(14)6-7-16-13(3,4)5/h11-12,15-16H,6-10H2,1-5H3
InChIKeyXUQVBBUFUDHNIF-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.12
Rot. Bonds9

About N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine

N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine (PubChem CID 167254516) has the molecular formula C13H29FN2O and a molecular weight of 248.39 g/mol. Its IUPAC name is N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine
PubChem CID167254516
Molecular FormulaC13H29FN2O
Molecular Weight248.39 g/mol
Exact Mass248.23
IUPAC NameN-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine
SMILESCC(C)NCCOCC(F)CCNC(C)(C)C
InChIInChI=1S/C13H29FN2O/c1-11(2)15-8-9-17-10-12(14)6-7-16-13(3,4)5/h11-12,15-16H,6-10H2,1-5H3
InChIKeyXUQVBBUFUDHNIF-UHFFFAOYSA-N
XLogP2.12
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
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-4-[2-(tert-butylamino)ethoxy]-3,3-difluorobutan-1-amine
CID 138460818
4-[2-(propan-2-ylamino)ethoxy]-N-(3,3,3-trifluoropropyl)butan-2-amine
CID 155183422
4-(2-aminoethoxy)-N-tert-butyl-3-fluorobutan-1-amine
CID 156047429
4-(2-aminoethoxy)-3-fluoro-N-propan-2-ylbutan-1-amine
CID 156142583
4-(2-aminoethoxy)-3,3-difluoro-N-propan-2-ylbutan-1-amine
CID 156142584
N-tert-butyl-3-fluoro-4-propoxybutan-1-amine
CID 161607676
N-tert-butyl-3,3-difluoro-4-propoxybutan-1-amine
CID 161607677
N'-[1-(1-fluoroethoxy)-2-methylpropan-2-yl]ethane-1,2-diamine
CID 170104491
N-tert-butyl-4-fluorooxolan-3-amine
CID 178441075
(3R,5S)-5-fluoro-N-propan-2-yloxan-3-amine
CID 178717611
N'-methyl-N'-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]butane-1,4-diamine
CID 61955532

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine?
The IUPAC name of N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine (CID 167254516) is N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine?
The canonical SMILES for N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine is CC(C)NCCOCC(F)CCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine?
The InChIKey is XUQVBBUFUDHNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29FN2O/c1-11(2)15-8-9-17-10-12(14)6-7-16-13(3,4)5/h11-12,15-16H,6-10H2,1-5H3.
What are the key properties of N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine?
N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine has a molecular weight of 248.39 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-fluoro-4-[2-(propan-2-ylamino)ethoxy]butan-1-amine is sourced from PubChem (CID 167254516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).