(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine

C13H15BrFN3 — CID 51683999

IUPAC(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
SMILESC[C@@H](Cn1ccnc1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-10(8-18-5-4-16-9-18)17-7-11-2-3-13(15)12(14)6-11/h2-6,9-10,17H,7-8H2,1H3/t10-/m0/s1
InChIKeyDFTPGAVRZAXNFW-JTQLQIEISA-N
MW312.19 g/mol
LogP2.96
Rot. Bonds5

About (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine

(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine (PubChem CID 51683999) has the molecular formula C13H15BrFN3 and a molecular weight of 312.19 g/mol. Its IUPAC name is (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
PubChem CID51683999
Molecular FormulaC13H15BrFN3
Molecular Weight312.19 g/mol
Exact Mass311.04
IUPAC Name(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
SMILESC[C@@H](Cn1ccnc1)NCc1ccc(F)c(Br)c1
InChIInChI=1S/C13H15BrFN3/c1-10(8-18-5-4-16-9-18)17-7-11-2-3-13(15)12(14)6-11/h2-6,9-10,17H,7-8H2,1H3/t10-/m0/s1
InChIKeyDFTPGAVRZAXNFW-JTQLQIEISA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-yl-3,3-dimethylbutan-2-amine
CID 43749540
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43435560
1-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 43435582
N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-imidazol-1-ylpropan-2-amine
CID 56703534
N-[(4-cyclopropylphenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 79979507
1-imidazol-1-yl-N-[(4-imidazol-1-ylphenyl)methyl]propan-2-amine
CID 43435620
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 43371868
1-imidazol-1-yl-N-[(3-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 61212248
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzamide
CID 43792002
N-[(3-bromo-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181011
N-[(4-bromothiophen-2-yl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 43435635

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine?
The IUPAC name of (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine (CID 51683999) is (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine.
What is the SMILES notation for (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine?
The canonical SMILES for (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine is C[C@@H](Cn1ccnc1)NCc1ccc(F)c(Br)c1.
What is the InChIKey of (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine?
The InChIKey is DFTPGAVRZAXNFW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrFN3/c1-10(8-18-5-4-16-9-18)17-7-11-2-3-13(15)12(14)6-11/h2-6,9-10,17H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine?
(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine has a molecular weight of 312.19 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine is sourced from PubChem (CID 51683999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).