N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine

C10H16BrN3 — CID 107517396

IUPACN'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ncccc1Br
InChIInChI=1S/C10H16BrN3/c1-12-5-3-6-13-8-10-9(11)4-2-7-14-10/h2,4,7,12-13H,3,5-6,8H2,1H3
InChIKeyXRQTUWCMKRGOSQ-UHFFFAOYSA-N
MW258.16 g/mol
LogP1.54
Rot. Bonds6

About N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine

N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine (PubChem CID 107517396) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine
PubChem CID107517396
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC NameN'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine
SMILESCNCCCNCc1ncccc1Br
InChIInChI=1S/C10H16BrN3/c1-12-5-3-6-13-8-10-9(11)4-2-7-14-10/h2,4,7,12-13H,3,5-6,8H2,1H3
InChIKeyXRQTUWCMKRGOSQ-UHFFFAOYSA-N
XLogP1.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-bromo-2-pyridinyl)methyl]propane-1,3-diamine
CID 107517395
5-bromo-N-[(3-methyl-2-pyridinyl)methyl]pentan-1-amine
CID 107320423
2-N-[(3-bromo-2-pyridinyl)methyl]-1-N-ethylpropane-1,2-diamine
CID 107517375
2-[(5-methylhexylamino)methyl]pyridin-3-amine
CID 104740216
N-[3-[(3-methyl-2-pyridinyl)methylamino]propyl]methanesulfonamide
CID 106336628
N'-[(2,5-dibromophenyl)methyl]-N-methylpropane-1,3-diamine
CID 114369384
2-(4-bromophenoxy)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305980
N-[(5-bromoquinolin-8-yl)methyl]butan-1-amine
CID 112617660
N-[(3-methyl-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 63305984
2-[(3-methyl-2-pyridinyl)methylamino]ethanesulfonamide
CID 114385023
N-[(3-methyl-2-pyridinyl)methyl]-2-methylsulfanylethanamine
CID 112650180
N-methyl-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 21021493

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine (CID 107517396) is N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine is CNCCCNCc1ncccc1Br.
What is the InChIKey of N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine?
The InChIKey is XRQTUWCMKRGOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c1-12-5-3-6-13-8-10-9(11)4-2-7-14-10/h2,4,7,12-13H,3,5-6,8H2,1H3.
What are the key properties of N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine?
N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine has a molecular weight of 258.16 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-2-pyridinyl)methyl]-N-methylpropane-1,3-diamine is sourced from PubChem (CID 107517396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).