N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine

C19H31F2N3 — CID 70645566

IUPACN-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(C(NC2CNC2)C(F)F)c1
InChIInChI=1S/C19H31F2N3/c1-19(2,3)15-9-13(6-4-5-7-22)8-14(10-15)17(18(20)21)24-16-11-23-12-16/h8-10,16-18,23-24H,4-7,11-12,22H2,1-3H3
InChIKeyOAROJWIWBGEFCL-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.13
Rot. Bonds8

About N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine

N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine (PubChem CID 70645566) has the molecular formula C19H31F2N3 and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine.

Molecular Properties

Compound NameN-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine
PubChem CID70645566
Molecular FormulaC19H31F2N3
Molecular Weight339.47 g/mol
Exact Mass339.25
IUPAC NameN-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(C(NC2CNC2)C(F)F)c1
InChIInChI=1S/C19H31F2N3/c1-19(2,3)15-9-13(6-4-5-7-22)8-14(10-15)17(18(20)21)24-16-11-23-12-16/h8-10,16-18,23-24H,4-7,11-12,22H2,1-3H3
InChIKeyOAROJWIWBGEFCL-UHFFFAOYSA-N
XLogP3.13
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine?
The IUPAC name of N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine (CID 70645566) is N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine.
What is the SMILES notation for N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine?
The canonical SMILES for N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine is CC(C)(C)c1cc(CCCCN)cc(C(NC2CNC2)C(F)F)c1.
What is the InChIKey of N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine?
The InChIKey is OAROJWIWBGEFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F2N3/c1-19(2,3)15-9-13(6-4-5-7-22)8-14(10-15)17(18(20)21)24-16-11-23-12-16/h8-10,16-18,23-24H,4-7,11-12,22H2,1-3H3.
What are the key properties of N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine?
N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine has a molecular weight of 339.47 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine is sourced from PubChem (CID 70645566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).