N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid

C16H25ClN2O4 — CID 126460418

IUPACN-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
SMILESCCN(CC)CCCNCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H23ClN2.C2H2O4/c1-3-17(4-2)11-5-10-16-12-13-6-8-14(15)9-7-13;3-1(4)2(5)6/h6-9,16H,3-5,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySSDXWJHRBWILKB-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.32
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid

N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid (PubChem CID 126460418) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
PubChem CID126460418
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC NameN-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid
SMILESCCN(CC)CCCNCc1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C14H23ClN2.C2H2O4/c1-3-17(4-2)11-5-10-16-12-13-6-8-14(15)9-7-13;3-1(4)2(5)6/h6-9,16H,3-5,10-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySSDXWJHRBWILKB-UHFFFAOYSA-N
XLogP2.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.32
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-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid (CID 126460418) is N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid is CCN(CC)CCCNCc1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
The InChIKey is SSDXWJHRBWILKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2.C2H2O4/c1-3-17(4-2)11-5-10-16-12-13-6-8-14(15)9-7-13;3-1(4)2(5)6/h6-9,16H,3-5,10-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid?
N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid has a molecular weight of 344.84 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine;oxalic acid is sourced from PubChem (CID 126460418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).