N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine

C18H21BrFN — CID 65306968

IUPACN-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1)c1cc(Br)ccc1C
InChIInChI=1S/C18H21BrFN/c1-3-9-21-18(11-14-5-4-6-16(20)10-14)17-12-15(19)8-7-13(17)2/h4-8,10,12,18,21H,3,9,11H2,1-2H3
InChIKeyYHYKOVFVDFRURM-UHFFFAOYSA-N
MW350.28 g/mol
LogP5.18
Rot. Bonds6

About N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine

N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine (PubChem CID 65306968) has the molecular formula C18H21BrFN and a molecular weight of 350.28 g/mol. Its IUPAC name is N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
PubChem CID65306968
Molecular FormulaC18H21BrFN
Molecular Weight350.28 g/mol
Exact Mass349.08
IUPAC NameN-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cccc(F)c1)c1cc(Br)ccc1C
InChIInChI=1S/C18H21BrFN/c1-3-9-21-18(11-14-5-4-6-16(20)10-14)17-12-15(19)8-7-13(17)2/h4-8,10,12,18,21H,3,9,11H2,1-2H3
InChIKeyYHYKOVFVDFRURM-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.28
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 63526365
N-[1-(4-chloro-2-fluorophenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 63418437
N-[2-(5-bromo-3-pyridinyl)-1-(5-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 104801776
N-[1-(5-bromo-2-methylphenyl)-2-(3-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 66448648
N-[1-(3,5-dimethylthiophen-2-yl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 81156314
N-[1-(5-bromo-2-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63528282
N-[1-(2,6-dichlorophenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine
CID 63528797
N-[1-(5-bromo-2-fluorophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63527246
N-[2-(3-fluorophenyl)-1-(5-methylfuran-2-yl)ethyl]propan-1-amine
CID 54980002
N-[1-(5-bromo-2-chlorophenyl)-2-(4-bromophenyl)ethyl]propan-1-amine
CID 63528081
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412712
N-[2-(3-bromophenyl)-1-(4-bromophenyl)ethyl]propan-1-amine
CID 60817937

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine (CID 65306968) is N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine is CCCNC(Cc1cccc(F)c1)c1cc(Br)ccc1C.
What is the InChIKey of N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
The InChIKey is YHYKOVFVDFRURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN/c1-3-9-21-18(11-14-5-4-6-16(20)10-14)17-12-15(19)8-7-13(17)2/h4-8,10,12,18,21H,3,9,11H2,1-2H3.
What are the key properties of N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine has a molecular weight of 350.28 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65306968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).