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

C14H17BrFN3 — CID 107977964

IUPACN-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)cn1)c1cccc(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-3-7-17-14(12-8-19(2)9-18-12)10-5-4-6-11(15)13(10)16/h4-6,8-9,14,17H,3,7H2,1-2H3
InChIKeyDPGGDBVATAEVJQ-UHFFFAOYSA-N
MW326.21 g/mol
LogP3.41
Rot. Bonds5

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

N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 107977964) has the molecular formula C14H17BrFN3 and a molecular weight of 326.21 g/mol. Its IUPAC name is N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID107977964
Molecular FormulaC14H17BrFN3
Molecular Weight326.21 g/mol
Exact Mass325.06
IUPAC NameN-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)cn1)c1cccc(Br)c1F
InChIInChI=1S/C14H17BrFN3/c1-3-7-17-14(12-8-19(2)9-18-12)10-5-4-6-11(15)13(10)16/h4-6,8-9,14,17H,3,7H2,1-2H3
InChIKeyDPGGDBVATAEVJQ-UHFFFAOYSA-N
XLogP3.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 106645666
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-pyridinyl)methyl]propan-1-amine
CID 106645887
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107976854
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107975197
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
N-[(3-bromo-2-fluorophenyl)-(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 106648080
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(3-bromo-2-fluorophenyl)-(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106646023
N-[(2-bromo-6-fluorophenyl)-(2,3-difluorophenyl)methyl]propan-1-amine
CID 114887381

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine (CID 107977964) is N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine is CCCNC(c1cn(C)cn1)c1cccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is DPGGDBVATAEVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3/c1-3-7-17-14(12-8-19(2)9-18-12)10-5-4-6-11(15)13(10)16/h4-6,8-9,14,17H,3,7H2,1-2H3.
What are the key properties of N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 326.21 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 107977964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).