N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine

C13H17BrN4 — CID 113454152

IUPACN-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESBrc1cncc(CNCCCCn2ccnc2)c1
InChIInChI=1S/C13H17BrN4/c14-13-7-12(9-17-10-13)8-15-3-1-2-5-18-6-4-16-11-18/h4,6-7,9-11,15H,1-3,5,8H2
InChIKeyBGANTZHJOYYNIR-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.61
Rot. Bonds7

About N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 113454152) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID113454152
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESBrc1cncc(CNCCCCn2ccnc2)c1
InChIInChI=1S/C13H17BrN4/c14-13-7-12(9-17-10-13)8-15-3-1-2-5-18-6-4-16-11-18/h4,6-7,9-11,15H,1-3,5,8H2
InChIKeyBGANTZHJOYYNIR-UHFFFAOYSA-N
XLogP2.61
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61067220
N-[(3,5-dichlorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 60788679
N-[(3,4-dichlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61069624
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491
3-imidazol-1-yl-N-(pyridin-4-ylmethyl)propan-1-amine
CID 15943325
N-[(3-fluorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61070174
4-imidazol-1-yl-N-(naphthalen-2-ylmethyl)butan-1-amine
CID 61071099
N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
CID 114503620
5-bromo-N-(3-imidazol-1-ylpropyl)pyridine-3-carboxamide
CID 51155858
N-[(4-bromo-3-fluorophenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 81003217
4-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 61069052
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 113454152) is N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine is Brc1cncc(CNCCCCn2ccnc2)c1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is BGANTZHJOYYNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c14-13-7-12(9-17-10-13)8-15-3-1-2-5-18-6-4-16-11-18/h4,6-7,9-11,15H,1-3,5,8H2.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 309.21 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 113454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).