4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine

C15H23F2NO — CID 70646175

IUPAC4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(OC(F)F)c1
InChIInChI=1S/C15H23F2NO/c1-15(2,3)12-8-11(6-4-5-7-18)9-13(10-12)19-14(16)17/h8-10,14H,4-7,18H2,1-3H3
InChIKeyZMRBKDJABMDFGS-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.87
Rot. Bonds6

About 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine

4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine (PubChem CID 70646175) has the molecular formula C15H23F2NO and a molecular weight of 271.35 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine
PubChem CID70646175
Molecular FormulaC15H23F2NO
Molecular Weight271.35 g/mol
Exact Mass271.17
IUPAC Name4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(OC(F)F)c1
InChIInChI=1S/C15H23F2NO/c1-15(2,3)12-8-11(6-4-5-7-18)9-13(10-12)19-14(16)17/h8-10,14H,4-7,18H2,1-3H3
InChIKeyZMRBKDJABMDFGS-UHFFFAOYSA-N
XLogP3.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
CID 70645554
4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine
CID 66581896
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
3-[4-(difluoromethoxy)phenyl]propan-1-amine
CID 53275741
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
CID 90210266
4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
CID 90210294
N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine
CID 70645566
N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
CID 70646193
2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
CID 70646192
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene
CID 118802011

Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine (CID 70646175) is 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine is CC(C)(C)c1cc(CCCCN)cc(OC(F)F)c1.
What is the InChIKey of 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine?
The InChIKey is ZMRBKDJABMDFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO/c1-15(2,3)12-8-11(6-4-5-7-18)9-13(10-12)19-14(16)17/h8-10,14H,4-7,18H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine?
4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine has a molecular weight of 271.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 70646175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).