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

C14H19BrN4 — CID 104811802

IUPACN-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C)n1Cc1ccc(Br)cn1
InChIInChI=1S/C14H19BrN4/c1-3-6-16-8-14-9-17-11(2)19(14)10-13-5-4-12(15)7-18-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3
InChIKeyQXZRCCQEPPKQKD-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.90
Rot. Bonds6

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

N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine (PubChem CID 104811802) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
PubChem CID104811802
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC NameN-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C)n1Cc1ccc(Br)cn1
InChIInChI=1S/C14H19BrN4/c1-3-6-16-8-14-9-17-11(2)19(14)10-13-5-4-12(15)7-18-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3
InChIKeyQXZRCCQEPPKQKD-UHFFFAOYSA-N
XLogP2.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.90
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-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine (CID 104811802) is N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine is CCCNCc1cnc(C)n1Cc1ccc(Br)cn1.
What is the InChIKey of N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine?
The InChIKey is QXZRCCQEPPKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-3-6-16-8-14-9-17-11(2)19(14)10-13-5-4-12(15)7-18-13/h4-5,7,9,16H,3,6,8,10H2,1-2H3.
What are the key properties of N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine?
N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine has a molecular weight of 323.24 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(5-bromo-2-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 104811802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).