4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine

C14H18BrN3 — CID 82558169

IUPAC4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine
SMILESNCCCCn1ccnc1Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrN3/c15-13-5-3-4-12(10-13)11-14-17-7-9-18(14)8-2-1-6-16/h3-5,7,9-10H,1-2,6,8,11,16H2
InChIKeyXYGLPSKTYMLQFI-UHFFFAOYSA-N
MW308.22 g/mol
LogP2.98
Rot. Bonds6

About 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine

4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine (PubChem CID 82558169) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine
PubChem CID82558169
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine
SMILESNCCCCn1ccnc1Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrN3/c15-13-5-3-4-12(10-13)11-14-17-7-9-18(14)8-2-1-6-16/h3-5,7,9-10H,1-2,6,8,11,16H2
InChIKeyXYGLPSKTYMLQFI-UHFFFAOYSA-N
XLogP2.98
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558174
[3-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558173
4-[3-[2-[(3-bromophenyl)methyl]imidazol-1-yl]propyl]morpholine
CID 82561888
4-[[1-(4-aminobutyl)imidazol-2-yl]methyl]aniline
CID 82558650
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560108
1-[(3-bromophenyl)methyl]-2-[(3,5-dichlorophenyl)methyl]imidazole
CID 82561963
2-[(3-bromophenyl)methyl]-1-[(2-chloro-6-fluorophenyl)methyl]imidazole
CID 82561893
3-[2-(2-phenylethyl)imidazol-1-yl]propan-1-amine
CID 57082680
1-(3-bromophenyl)-3-(1-propylimidazol-2-yl)propan-2-one
CID 79743617
1-[(3-bromophenyl)methyl]-2-ethylimidazole
CID 55150590
2-[(3-bromophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]imidazole
CID 82561895

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine?
The IUPAC name of 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine (CID 82558169) is 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine is NCCCCn1ccnc1Cc1cccc(Br)c1.
What is the InChIKey of 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine?
The InChIKey is XYGLPSKTYMLQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c15-13-5-3-4-12(10-13)11-14-17-7-9-18(14)8-2-1-6-16/h3-5,7,9-10H,1-2,6,8,11,16H2.
What are the key properties of 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine?
4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-bromophenyl)methyl]imidazol-1-yl]butan-1-amine is sourced from PubChem (CID 82558169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).