N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid

C16H24ClFN2O4 — CID 126460259

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
SMILESCCN(CC)CCCNCc1c(F)cccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClFN2.C2H2O4/c1-3-18(4-2)10-6-9-17-11-12-13(15)7-5-8-14(12)16;3-1(4)2(5)6/h5,7-8,17H,3-4,6,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOSANMRGXJZYKPB-UHFFFAOYSA-N
MW362.83 g/mol
LogP2.46
Rot. Bonds8

About N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid

N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid (PubChem CID 126460259) has the molecular formula C16H24ClFN2O4 and a molecular weight of 362.83 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
PubChem CID126460259
Molecular FormulaC16H24ClFN2O4
Molecular Weight362.83 g/mol
Exact Mass362.14
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
SMILESCCN(CC)CCCNCc1c(F)cccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C14H22ClFN2.C2H2O4/c1-3-18(4-2)10-6-9-17-11-12-13(15)7-5-8-14(12)16;3-1(4)2(5)6/h5,7-8,17H,3-4,6,9-11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOSANMRGXJZYKPB-UHFFFAOYSA-N
XLogP2.46
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid (CID 126460259) is N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid is CCN(CC)CCCNCc1c(F)cccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
The InChIKey is OSANMRGXJZYKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClFN2.C2H2O4/c1-3-18(4-2)10-6-9-17-11-12-13(15)7-5-8-14(12)16;3-1(4)2(5)6/h5,7-8,17H,3-4,6,9-11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid has a molecular weight of 362.83 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid is sourced from PubChem (CID 126460259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).