N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine

C16H22BrF2N — CID 106271457

IUPACN-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
SMILESCCC(CC)(CNC1CC1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H22BrF2N/c1-3-16(4-2,10-20-11-5-6-11)9-12-14(18)8-7-13(17)15(12)19/h7-8,11,20H,3-6,9-10H2,1-2H3
InChIKeyYKQQNMIWICMPMP-UHFFFAOYSA-N
MW346.26 g/mol
LogP4.83
Rot. Bonds7

About N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine

N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine (PubChem CID 106271457) has the molecular formula C16H22BrF2N and a molecular weight of 346.26 g/mol. Its IUPAC name is N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
PubChem CID106271457
Molecular FormulaC16H22BrF2N
Molecular Weight346.26 g/mol
Exact Mass345.09
IUPAC NameN-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine
SMILESCCC(CC)(CNC1CC1)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H22BrF2N/c1-3-16(4-2,10-20-11-5-6-11)9-12-14(18)8-7-13(17)15(12)19/h7-8,11,20H,3-6,9-10H2,1-2H3
InChIKeyYKQQNMIWICMPMP-UHFFFAOYSA-N
XLogP4.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-bromo-2,6-difluorophenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 106271813
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 106271907
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutan-1-amine
CID 106271309
3-[(3-bromo-2,6-difluorophenyl)methyl]pentan-3-ol
CID 106265112
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbutyl]cyclopropanamine
CID 106271110
2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 106273886
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 106271386
3-(3-bromo-2,6-difluorophenyl)-N-tert-butyl-2,2-dimethylpropan-1-amine
CID 106271326
1-(3-bromo-2,6-difluorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 106273667
2-[(3-bromo-2,6-difluorophenyl)methyl]-N,2-dimethylpentan-1-amine
CID 114166681
2-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-2-methylpentan-1-amine
CID 106271410
1-(3-bromo-2,6-difluorophenyl)-3-cyclobutyl-2-methylpropan-2-ol
CID 106265631

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine?
The IUPAC name of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine (CID 106271457) is N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine is CCC(CC)(CNC1CC1)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine?
The InChIKey is YKQQNMIWICMPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrF2N/c1-3-16(4-2,10-20-11-5-6-11)9-12-14(18)8-7-13(17)15(12)19/h7-8,11,20H,3-6,9-10H2,1-2H3.
What are the key properties of N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine?
N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine has a molecular weight of 346.26 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylbutyl]cyclopropanamine is sourced from PubChem (CID 106271457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).