N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine

C18H29F2N — CID 63510430

IUPACN-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine
SMILESCCCC(CCC)(CNC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H29F2N/c1-6-8-18(9-7-2,13-21-17(3,4)5)14-10-15(19)12-16(20)11-14/h10-12,21H,6-9,13H2,1-5H3
InChIKeyXYYDEGXPPJJAMA-UHFFFAOYSA-N
MW297.43 g/mol
LogP5.19
Rot. Bonds7

About N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine

N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine (PubChem CID 63510430) has the molecular formula C18H29F2N and a molecular weight of 297.43 g/mol. Its IUPAC name is N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine
PubChem CID63510430
Molecular FormulaC18H29F2N
Molecular Weight297.43 g/mol
Exact Mass297.23
IUPAC NameN-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine
SMILESCCCC(CCC)(CNC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C18H29F2N/c1-6-8-18(9-7-2,13-21-17(3,4)5)14-10-15(19)12-16(20)11-14/h10-12,21H,6-9,13H2,1-5H3
InChIKeyXYYDEGXPPJJAMA-UHFFFAOYSA-N
XLogP5.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine?
The IUPAC name of N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine (CID 63510430) is N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine is CCCC(CCC)(CNC(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine?
The InChIKey is XYYDEGXPPJJAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N/c1-6-8-18(9-7-2,13-21-17(3,4)5)14-10-15(19)12-16(20)11-14/h10-12,21H,6-9,13H2,1-5H3.
What are the key properties of N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine?
N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine has a molecular weight of 297.43 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3,5-difluorophenyl)-2-propylpentan-1-amine is sourced from PubChem (CID 63510430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).