N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine

C9H14ClN3 — CID 21271634

IUPACN'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1ccnc(Cl)c1
InChIInChI=1S/C9H14ClN3/c10-9-6-8(2-5-13-9)7-12-4-1-3-11/h2,5-6,12H,1,3-4,7,11H2
InChIKeyMNSXMTVFPULMDS-UHFFFAOYSA-N
MW199.69 g/mol
LogP1.17
Rot. Bonds5

About N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine

N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine (PubChem CID 21271634) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine
PubChem CID21271634
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC NameN'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine
SMILESNCCCNCc1ccnc(Cl)c1
InChIInChI=1S/C9H14ClN3/c10-9-6-8(2-5-13-9)7-12-4-1-3-11/h2,5-6,12H,1,3-4,7,11H2
InChIKeyMNSXMTVFPULMDS-UHFFFAOYSA-N
XLogP1.17
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(3,4-dichlorophenyl)methyl]propane-1,3-diamine
CID 18353717
N'-[(6-chloro-3-pyridinyl)methyl]propane-1,3-diamine;hydrochloride
CID 86584506
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N'-[(5-chloro-3-pyridinyl)methyl]propane-1,3-diamine
CID 21271630
N'-(pyridin-4-ylmethyl)hexane-1,6-diamine
CID 83959522
2-chloro-4-(chloromethyl)pyridine
CID 11126573
(2-chloro-4-pyridinyl)methanol
CID 7062237
2-chloro-4-[2-(4-chlorophenyl)ethyl]pyridine
CID 174541766
N'-[3-[(3-aminophenyl)methylamino]propyl]-N-(3-aminopropyl)butane-1,4-diamine
CID 167063378
N'-[(3-cyclopropylphenyl)methyl]propane-1,3-diamine
CID 79979365
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine (CID 21271634) is N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine is NCCCNCc1ccnc(Cl)c1.
What is the InChIKey of N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine?
The InChIKey is MNSXMTVFPULMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c10-9-6-8(2-5-13-9)7-12-4-1-3-11/h2,5-6,12H,1,3-4,7,11H2.
What are the key properties of N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine?
N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine has a molecular weight of 199.69 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-4-pyridinyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 21271634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).