N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine

C16H21BrFN3 — CID 43749540

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(Cn1ccnc1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H21BrFN3/c1-16(2,3)15(10-21-7-6-19-11-21)20-9-12-4-5-14(18)13(17)8-12/h4-8,11,15,20H,9-10H2,1-3H3
InChIKeyFUSPDHHTVDUTJV-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.99
Rot. Bonds5

About N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine

N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine (PubChem CID 43749540) has the molecular formula C16H21BrFN3 and a molecular weight of 354.27 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
PubChem CID43749540
Molecular FormulaC16H21BrFN3
Molecular Weight354.27 g/mol
Exact Mass353.09
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)C(Cn1ccnc1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C16H21BrFN3/c1-16(2,3)15(10-21-7-6-19-11-21)20-9-12-4-5-14(18)13(17)8-12/h4-8,11,15,20H,9-10H2,1-3H3
InChIKeyFUSPDHHTVDUTJV-UHFFFAOYSA-N
XLogP3.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 51683999
N-[(2,4-difluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 43749470
N-[(2-bromo-4-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 115556703
N-[(2,6-difluoro-3-methylphenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine;formic acid
CID 154912364
N-[(6-chloroquinolin-2-yl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 131895500
N'-tert-butyl-N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)ethane-1,2-diamine
CID 107445275
1-imidazol-1-yl-3,3-dimethyl-N-propylbutan-2-amine
CID 43749580
N-[(3-bromo-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181011
1-imidazol-1-yl-3,3-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 43749571
2-[(3-bromo-4-fluorophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124785
1-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 107859065
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine (CID 43749540) is N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine is CC(C)(C)C(Cn1ccnc1)NCc1ccc(F)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
The InChIKey is FUSPDHHTVDUTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3/c1-16(2,3)15(10-21-7-6-19-11-21)20-9-12-4-5-14(18)13(17)8-12/h4-8,11,15,20H,9-10H2,1-3H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine has a molecular weight of 354.27 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 43749540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).