1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid

C14H21ClN2O4 — CID 71779171

IUPAC1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid
SMILESCCN(CC)C(CN)c1ccccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H19ClN2.C2H2O4/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13;3-1(4)2(5)6/h5-8,12H,3-4,9,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCJFQJVXTXBOJPG-UHFFFAOYSA-N
MW316.78 g/mol
LogP1.84
Rot. Bonds5

About 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid

1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid (PubChem CID 71779171) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.78 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid
PubChem CID71779171
Molecular FormulaC14H21ClN2O4
Molecular Weight316.78 g/mol
Exact Mass316.12
IUPAC Name1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid
SMILESCCN(CC)C(CN)c1ccccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C12H19ClN2.C2H2O4/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13;3-1(4)2(5)6/h5-8,12H,3-4,9,14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCJFQJVXTXBOJPG-UHFFFAOYSA-N
XLogP1.84
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine;oxalic acid
CID 23724213
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N',N'-dimethyl-, dioxalate
CID 32115
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N,N',N'-trimethyl-, dioxalate
CID 32117
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N-methyl-N'-propyl-, oxalate
CID 32121
Ethylenediamine, N-(alpha-(p-chlorophenyl)benzyl)-N'-propyl-, dioxalate
CID 32125
(2-Amino-1-(2-chlorophenyl)ethyl)diethylamine
CID 3798106
1-[2-Amino-1-(2-chloro-phenyl)-ethyl]-pyrrolidine-3-carboxylic acid
CID 44890920
1-[(2,6-Dichlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45109716
N'-benzyl-N'-[(4-chlorophenyl)methyl]-N,N-dimethylethane-1,2-diamine;oxalic acid
CID 45109743
N-[(2-chlorophenyl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 69302946
[2-Amino-2-(4-chlorophenyl)ethyl]-tert-butylcarbamic acid;2,2,2-trifluoroacetic acid
CID 129068649
1-[(2-Chlorophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 2874262

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid?
The IUPAC name of 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid (CID 71779171) is 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid.
What is the SMILES notation for 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid?
The canonical SMILES for 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid is CCN(CC)C(CN)c1ccccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid?
The InChIKey is CJFQJVXTXBOJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2.C2H2O4/c1-3-15(4-2)12(9-14)10-7-5-6-8-11(10)13;3-1(4)2(5)6/h5-8,12H,3-4,9,14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid?
1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid has a molecular weight of 316.78 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N,N-diethylethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 71779171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).