N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine

C14H16BrF2N3 — CID 106942976

IUPACN-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)c1cncn1C
InChIInChI=1S/C14H16BrF2N3/c1-3-6-19-14(11-7-18-8-20(11)2)12-10(16)5-4-9(15)13(12)17/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyAIOYIMHKLJXWDE-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.55
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine

N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 106942976) has the molecular formula C14H16BrF2N3 and a molecular weight of 344.20 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID106942976
Molecular FormulaC14H16BrF2N3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1c(F)ccc(Br)c1F)c1cncn1C
InChIInChI=1S/C14H16BrF2N3/c1-3-6-19-14(11-7-18-8-20(11)2)12-10(16)5-4-9(15)13(12)17/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyAIOYIMHKLJXWDE-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 106944472
N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
CID 106942877
N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944775
N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 105395429
N-[(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 82887724
N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944961
N-[(3-methylimidazol-4-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 82902048
N-[(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 82902794
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[2,2-difluoro-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
CID 80605539
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine (CID 106942976) is N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine is CCCNC(c1c(F)ccc(Br)c1F)c1cncn1C.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is AIOYIMHKLJXWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3/c1-3-6-19-14(11-7-18-8-20(11)2)12-10(16)5-4-9(15)13(12)17/h4-5,7-8,14,19H,3,6H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 344.20 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 106942976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).