N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine

C19H23F2N — CID 68882968

IUPACN-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CNCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H23F2N/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyCIKXHOKAUAJXQM-UHFFFAOYSA-N
MW303.40 g/mol
LogP4.59
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine

N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine (PubChem CID 68882968) has the molecular formula C19H23F2N and a molecular weight of 303.40 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
PubChem CID68882968
Molecular FormulaC19H23F2N
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CNCCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H23F2N/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14/h4-9,12,22H,10-11,13H2,1-3H3
InChIKeyCIKXHOKAUAJXQM-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 69342737
2-(3,5-difluorophenyl)-N-[(3,4-difluorophenyl)methyl]ethanamine
CID 62316403
4-[2-[(4-tert-butylphenyl)methylamino]ethyl]phenol
CID 61239050
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 68882931
1-N-[(3,4-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115200597
[2-(3,4-difluorophenyl)ethylamino]methanethiol
CID 115228233
3-[[2-(3,4-difluorophenyl)ethylamino]methyl]aniline
CID 115211983
N-[(4-tert-butylphenyl)methyl]-2-[3-fluoro-5-(10,10,10-trifluorodecyl)phenyl]ethanamine
CID 151672392
2-[(4-tert-butylphenyl)methyl]-1-[2-(3,4-difluorophenyl)ethyl]-3-hydroxyguanidine
CID 59087962
N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine
CID 165377963
N'-[2-(4-tert-butylphenyl)ethyl]ethane-1,2-diamine
CID 115195374
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine (CID 68882968) is N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine is CC(C)(C)c1ccc(CNCCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine?
The InChIKey is CIKXHOKAUAJXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N/c1-19(2,3)16-7-4-15(5-8-16)13-22-11-10-14-6-9-17(20)18(21)12-14/h4-9,12,22H,10-11,13H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine?
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine has a molecular weight of 303.40 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine is sourced from PubChem (CID 68882968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).