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

C17H19BrFN — CID 115791846

IUPACN-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1)c1cccc(Br)c1C
InChIInChI=1S/C17H19BrFN/c1-3-10-20-17(13-6-4-7-14(19)11-13)15-8-5-9-16(18)12(15)2/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyXBVMZSAXVMRTND-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.99
Rot. Bonds5

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

N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine (PubChem CID 115791846) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
PubChem CID115791846
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1)c1cccc(Br)c1C
InChIInChI=1S/C17H19BrFN/c1-3-10-20-17(13-6-4-7-14(19)11-13)15-8-5-9-16(18)12(15)2/h4-9,11,17,20H,3,10H2,1-2H3
InChIKeyXBVMZSAXVMRTND-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,5-dibromophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43495338
N-[(2-chloro-3-fluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791844
N-[(2,3-difluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 63988399
N-[(3-fluorophenyl)-(2-methylsulfanylphenyl)methyl]propan-1-amine
CID 115791989
N-[(2-ethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791800
N-[(3,4-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43494013
N-[(3,6-dimethylpyridazin-4-yl)-(3-fluorophenyl)methyl]propan-1-amine
CID 105093062
N-[(2-bromo-4-fluorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 115850260
N-[(4-fluoro-2,6-dimethylphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 106878531
N-[(2-bromo-5-fluorophenyl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 107130545
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(3-fluorophenyl)-pyrimidin-2-ylmethyl]propan-1-amine
CID 60818747

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine (CID 115791846) is N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1)c1cccc(Br)c1C.
What is the InChIKey of N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is XBVMZSAXVMRTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-3-10-20-17(13-6-4-7-14(19)11-13)15-8-5-9-16(18)12(15)2/h4-9,11,17,20H,3,10H2,1-2H3.
What are the key properties of N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine?
N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 336.25 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-methylphenyl)-(3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 115791846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).