N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine

C22H29F2N — CID 165377963

IUPACN-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine
SMILESCC(Cc1ccc(F)c(F)c1)NCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H29F2N/c1-16(14-18-9-12-20(23)21(24)15-18)25-13-5-6-17-7-10-19(11-8-17)22(2,3)4/h7-12,15-16,25H,5-6,13-14H2,1-4H3
InChIKeyOAMMCUZOCAWQHL-UHFFFAOYSA-N
MW345.48 g/mol
LogP5.42
Rot. Bonds7

About N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine

N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine (PubChem CID 165377963) has the molecular formula C22H29F2N and a molecular weight of 345.48 g/mol. Its IUPAC name is N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine.

Molecular Properties

Compound NameN-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine
PubChem CID165377963
Molecular FormulaC22H29F2N
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC NameN-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine
SMILESCC(Cc1ccc(F)c(F)c1)NCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H29F2N/c1-16(14-18-9-12-20(23)21(24)15-18)25-13-5-6-17-7-10-19(11-8-17)22(2,3)4/h7-12,15-16,25H,5-6,13-14H2,1-4H3
InChIKeyOAMMCUZOCAWQHL-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.48
LogP ≤ 55.42
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

1-(3,4-difluorophenyl)-N-ethylpropan-2-amine
CID 24936146
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
6-[3-[1-(3,4-difluorophenyl)propan-2-ylamino]propyl]-3H-2-benzofuran-1-one;molecular hydrogen
CID 170631472
N-[3-[4-(aminomethyl)phenyl]propyl]-1-(4-fluorophenyl)propan-2-amine
CID 165377968
N-[3-(4-fluorophenyl)propyl]-1-quinoxalin-6-ylpropan-2-amine
CID 165377973
2-fluoro-4-[3-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]propyl]benzamide
CID 167564412
1-(2-fluorophenyl)-N-(3-phenylpropyl)propan-2-amine
CID 115592301
N-[3-(4-tert-butylphenyl)propyl]-2-methylpropan-1-amine
CID 63498667
1-(3-fluoro-4-methylphenyl)-N-[3-[2-(2-methylpyrazol-3-yl)phenyl]propyl]propan-2-amine
CID 167557553
1-(4-fluorophenyl)-N-[3-(4-prop-2-enylphenyl)propyl]propan-2-amine;molecular hydrogen;hydrate
CID 170631487
N-[4-[3-[1-(4-fluorophenyl)propan-2-ylamino]propyl]phenyl]formamide
CID 155119479
1-(4-bromophenyl)-N-(3-phenylpropyl)propan-2-amine;hydrochloride
CID 18790284

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine?
The IUPAC name of N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine (CID 165377963) is N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine.
What is the SMILES notation for N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine?
The canonical SMILES for N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine is CC(Cc1ccc(F)c(F)c1)NCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine?
The InChIKey is OAMMCUZOCAWQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N/c1-16(14-18-9-12-20(23)21(24)15-18)25-13-5-6-17-7-10-19(11-8-17)22(2,3)4/h7-12,15-16,25H,5-6,13-14H2,1-4H3.
What are the key properties of N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine?
N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine has a molecular weight of 345.48 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-tert-butylphenyl)propyl]-1-(3,4-difluorophenyl)propan-2-amine is sourced from PubChem (CID 165377963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).