N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine

C13H20ClFN2O — CID 113410553

IUPACN'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
SMILESCOCCNCCCNCc1cccc(F)c1Cl
InChIInChI=1S/C13H20ClFN2O/c1-18-9-8-16-6-3-7-17-10-11-4-2-5-12(15)13(11)14/h2,4-5,16-17H,3,6-10H2,1H3
InChIKeyABWLTMIMLAKZLA-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.19
Rot. Bonds9

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

N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine (PubChem CID 113410553) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
PubChem CID113410553
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC NameN'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
SMILESCOCCNCCCNCc1cccc(F)c1Cl
InChIInChI=1S/C13H20ClFN2O/c1-18-9-8-16-6-3-7-17-10-11-4-2-5-12(15)13(11)14/h2,4-5,16-17H,3,6-10H2,1H3
InChIKeyABWLTMIMLAKZLA-UHFFFAOYSA-N
XLogP2.19
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.19
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'-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410575
N-[(2-chloro-3-fluorophenyl)methyl]-3-propoxypropan-1-amine
CID 112652222
N'-[(3-bromo-2-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 114019833
N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
N'-[(2-bromo-3-fluorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 113405507
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 112652069
N-[(2,3-difluorophenyl)methyl]-3-methoxypropan-1-amine
CID 43234451
6-chloro-N-[(2-chloro-3-fluorophenyl)methyl]hexan-1-amine
CID 107845726
1-(2-chloro-3-fluorophenyl)-N-(2-methoxyethoxy)methanamine
CID 112652212
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 102641690
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826

Frequently Asked Questions

What is the IUPAC name of N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The IUPAC name of N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine (CID 113410553) is N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine.
What is the SMILES notation for N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The canonical SMILES for N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine is COCCNCCCNCc1cccc(F)c1Cl.
What is the InChIKey of N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
The InChIKey is ABWLTMIMLAKZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-18-9-8-16-6-3-7-17-10-11-4-2-5-12(15)13(11)14/h2,4-5,16-17H,3,6-10H2,1H3.
What are the key properties of N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine?
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine has a molecular weight of 274.77 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine is sourced from PubChem (CID 113410553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).