N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine

C14H19BrN4 — CID 104810309

IUPACN-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(Cc2cncc(Br)c2)cn1
InChIInChI=1S/C14H19BrN4/c1-2-4-16-5-3-14-10-19(11-18-14)9-12-6-13(15)8-17-7-12/h6-8,10-11,16H,2-5,9H2,1H3
InChIKeyXBCFNABOERAQAR-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine

N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine (PubChem CID 104810309) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
PubChem CID104810309
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC NameN-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(Cc2cncc(Br)c2)cn1
InChIInChI=1S/C14H19BrN4/c1-2-4-16-5-3-14-10-19(11-18-14)9-12-6-13(15)8-17-7-12/h6-8,10-11,16H,2-5,9H2,1H3
InChIKeyXBCFNABOERAQAR-UHFFFAOYSA-N
XLogP2.63
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.63
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine (CID 104810309) is N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine is CCCNCCc1cn(Cc2cncc(Br)c2)cn1.
What is the InChIKey of N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
The InChIKey is XBCFNABOERAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-2-4-16-5-3-14-10-19(11-18-14)9-12-6-13(15)8-17-7-12/h6-8,10-11,16H,2-5,9H2,1H3.
What are the key properties of N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine has a molecular weight of 323.24 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(5-bromo-3-pyridinyl)methyl]imidazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 104810309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).