N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride

C22H29ClF3NO — CID 18435049

IUPACN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride
SMILESCc1cccc(C)c1C(CNCCCCF)COCc1c(F)cccc1F.Cl
InChIInChI=1S/C22H28F3NO.ClH/c1-16-7-5-8-17(2)22(16)18(13-26-12-4-3-11-23)14-27-15-19-20(24)9-6-10-21(19)25;/h5-10,18,26H,3-4,11-15H2,1-2H3;1H
InChIKeyFOCIIXCBFUSSFD-UHFFFAOYSA-N
MW415.93 g/mol
LogP5.64
Rot. Bonds11

About N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride

N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride (PubChem CID 18435049) has the molecular formula C22H29ClF3NO and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride
PubChem CID18435049
Molecular FormulaC22H29ClF3NO
Molecular Weight415.93 g/mol
Exact Mass415.19
IUPAC NameN-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride
SMILESCc1cccc(C)c1C(CNCCCCF)COCc1c(F)cccc1F.Cl
InChIInChI=1S/C22H28F3NO.ClH/c1-16-7-5-8-17(2)22(16)18(13-26-12-4-3-11-23)14-27-15-19-20(24)9-6-10-21(19)25;/h5-10,18,26H,3-4,11-15H2,1-2H3;1H
InChIKeyFOCIIXCBFUSSFD-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.93
LogP ≤ 55.64
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

3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine
CID 18434988
N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-[(2,6-dimethylphenyl)methoxy]propan-1-amine;hydrochloride
CID 18434999
N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-[(2,6-dimethylphenyl)methoxy]propan-1-amine
CID 18435000
N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-N,2-dimethylprop-2-en-1-amine
CID 18435011
N-(cyclopropylmethyl)-3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-methylpropan-1-amine
CID 18434929
N-cyclohexyl-N'-[3-(2,6-difluorophenyl)propyl]-1-(2,6-dimethylphenyl)ethane-1,2-diamine
CID 67042768
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate
CID 173217745
3-(2,6-difluorophenyl)-N-ethyl-2-(2-methylphenyl)propan-1-amine
CID 114933691
3-ethoxy-2-(2-fluorophenyl)-N-propylpropan-1-amine
CID 103984843
N-[2-[3-(2,6-difluorophenyl)propoxy]-2-(2,6-dimethylphenyl)ethyl]-2-ethylbutan-1-amine
CID 15552392
N-[(2,6-difluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115600224

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride?
The IUPAC name of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride (CID 18435049) is N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride.
What is the SMILES notation for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride?
The canonical SMILES for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride is Cc1cccc(C)c1C(CNCCCCF)COCc1c(F)cccc1F.Cl.
What is the InChIKey of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride?
The InChIKey is FOCIIXCBFUSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO.ClH/c1-16-7-5-8-17(2)22(16)18(13-26-12-4-3-11-23)14-27-15-19-20(24)9-6-10-21(19)25;/h5-10,18,26H,3-4,11-15H2,1-2H3;1H.
What are the key properties of N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride?
N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride has a molecular weight of 415.93 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 18435049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).