3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine

C9H13BrN2 — CID 114293539

IUPAC3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine
SMILESBrCCCNCc1ccccn1
InChIInChI=1S/C9H13BrN2/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8H2
InChIKeyJBEGVIWVMAPMCL-UHFFFAOYSA-N
MW229.12 g/mol
LogP1.96
Rot. Bonds5

About 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine

3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine (PubChem CID 114293539) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine
PubChem CID114293539
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine
SMILESBrCCCNCc1ccccn1
InChIInChI=1S/C9H13BrN2/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8H2
InChIKeyJBEGVIWVMAPMCL-UHFFFAOYSA-N
XLogP1.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 12029921
4-pyridin-2-yl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 158855450
4,4,4-trifluoro-N-(pyridin-2-ylmethyl)butan-1-amine
CID 79039082
N,N'-bis(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]propane-1,3-diamine
CID 102283031
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
N-benzyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 90740224
ethanamine;N-(pyridin-2-ylmethyl)propan-1-amine
CID 144892285
2-hydroxysulfanyl-N-(pyridin-2-ylmethyl)ethanamine
CID 100924247
N',N'-bis[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 102390835
3-piperidin-1-yl-N-(pyridin-2-ylmethyl)propan-1-amine
CID 28657609
N-(pyridin-2-ylmethyl)-1-[6-[(pyridin-2-ylmethylamino)methyl]-2-pyridinyl]methanamine
CID 564837
2-methylsulfinyl-N-(pyridin-2-ylmethyl)ethanamine
CID 115632570

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine (CID 114293539) is 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine is BrCCCNCc1ccccn1.
What is the InChIKey of 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine?
The InChIKey is JBEGVIWVMAPMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1-2,4,7,11H,3,5-6,8H2.
What are the key properties of 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine?
3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine has a molecular weight of 229.12 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(pyridin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 114293539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).