N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine

C15H23BrFN — CID 55191844

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C15H23BrFN/c1-4-5-6-9-18(12(2)3)11-13-7-8-15(17)14(16)10-13/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyQRJKAESZIZLZTN-UHFFFAOYSA-N
MW316.26 g/mol
LogP4.99
Rot. Bonds7

About N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine

N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine (PubChem CID 55191844) has the molecular formula C15H23BrFN and a molecular weight of 316.26 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
PubChem CID55191844
Molecular FormulaC15H23BrFN
Molecular Weight316.26 g/mol
Exact Mass315.10
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine
SMILESCCCCCN(Cc1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C15H23BrFN/c1-4-5-6-9-18(12(2)3)11-13-7-8-15(17)14(16)10-13/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyQRJKAESZIZLZTN-UHFFFAOYSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691247
N-[[5-(aminomethyl)-2-fluorophenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001858
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[[4-(ethylaminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 62462519
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
CID 173037592
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine (CID 55191844) is N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine is CCCCCN(Cc1ccc(F)c(Br)c1)C(C)C.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
The InChIKey is QRJKAESZIZLZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN/c1-4-5-6-9-18(12(2)3)11-13-7-8-15(17)14(16)10-13/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine has a molecular weight of 316.26 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 55191844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).