N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine

C14H21BrFN — CID 80690029

IUPACN-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1cccc(F)c1
InChIInChI=1S/C14H21BrFN/c1-3-14(4-2)17(9-8-15)11-12-6-5-7-13(16)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3
InChIKeyXYXMDJKMRGKWTL-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.21
Rot. Bonds7

About N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine

N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine (PubChem CID 80690029) has the molecular formula C14H21BrFN and a molecular weight of 302.23 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine
PubChem CID80690029
Molecular FormulaC14H21BrFN
Molecular Weight302.23 g/mol
Exact Mass301.08
IUPAC NameN-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1cccc(F)c1
InChIInChI=1S/C14H21BrFN/c1-3-14(4-2)17(9-8-15)11-12-6-5-7-13(16)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3
InChIKeyXYXMDJKMRGKWTL-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-bromoethyl)pentan-3-amine
CID 80680386
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
N-(2-chloroethyl)-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105408917
N-(2-chloroethyl)-N-[(3-fluorophenyl)methyl]propan-1-amine
CID 63386534
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]cyclobutanamine
CID 102860788
3-[butan-2-yl-[(3-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82330515
N'-[(3-fluorophenyl)methyl]-N'-propylethane-1,2-diamine
CID 61350683
2-chloro-N-[(3-fluorophenyl)methyl]-N-methylethanamine
CID 61286506
1-N-[(3-fluorophenyl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine;hydrochloride
CID 115595836
1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
2-[ethyl-[(3-fluorophenyl)methyl]amino]acetonitrile
CID 60677065

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine (CID 80690029) is N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine is CCC(CC)N(CCBr)Cc1cccc(F)c1.
What is the InChIKey of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine?
The InChIKey is XYXMDJKMRGKWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFN/c1-3-14(4-2)17(9-8-15)11-12-6-5-7-13(16)10-12/h5-7,10,14H,3-4,8-9,11H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine?
N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine has a molecular weight of 302.23 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(3-fluorophenyl)methyl]pentan-3-amine is sourced from PubChem (CID 80690029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).