N,N-diethylethanamine;4-iodobenzoic acid

C13H20INO2 — CID 71324124

IUPACN,N-diethylethanamine;4-iodobenzoic acid
SMILESCCN(CC)CC.O=C(O)c1ccc(I)cc1
InChIInChI=1S/C7H5IO2.C6H15N/c8-6-3-1-5(2-4-6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3
InChIKeyGZUDPEPQSWNGGW-UHFFFAOYSA-N
MW349.21 g/mol
LogP3.34
Rot. Bonds4

About N,N-diethylethanamine;4-iodobenzoic acid

N,N-diethylethanamine;4-iodobenzoic acid (PubChem CID 71324124) has the molecular formula C13H20INO2 and a molecular weight of 349.21 g/mol. Its IUPAC name is N,N-diethylethanamine;4-iodobenzoic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;4-iodobenzoic acid
PubChem CID71324124
Molecular FormulaC13H20INO2
Molecular Weight349.21 g/mol
Exact Mass349.05
IUPAC NameN,N-diethylethanamine;4-iodobenzoic acid
SMILESCCN(CC)CC.O=C(O)c1ccc(I)cc1
InChIInChI=1S/C7H5IO2.C6H15N/c8-6-3-1-5(2-4-6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3
InChIKeyGZUDPEPQSWNGGW-UHFFFAOYSA-N
XLogP3.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodobenzoic acid;nickel
CID 54603201
N,N-diethylethanamine;4-fluorobenzoic acid
CID 71324122
propanoic acid;terephthalic acid
CID 158352815
2-[ethyl-[2-(4-iodophenyl)-2-oxoethyl]amino]-N,N-dimethylacetamide
CID 62036311
benzoic acid;N-benzyl-N-ethylethanamine
CID 86113086
terephthalic acid
CID 160582437
ethane;1-(4-iodophenyl)ethanone
CID 159760217
4-chlorobenzoic acid;2-(diethylamino)ethanol;hydrochloride
CID 21150232
4-aminobenzoic acid;2-chloro-N,N-diethylethanamine
CID 174922963
acetic acid;terephthalic acid
CID 158530154
4-iodo-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63958933
ethane;4-phenylbenzoic acid;propane
CID 156791718

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;4-iodobenzoic acid?
The IUPAC name of N,N-diethylethanamine;4-iodobenzoic acid (CID 71324124) is N,N-diethylethanamine;4-iodobenzoic acid.
What is the SMILES notation for N,N-diethylethanamine;4-iodobenzoic acid?
The canonical SMILES for N,N-diethylethanamine;4-iodobenzoic acid is CCN(CC)CC.O=C(O)c1ccc(I)cc1.
What is the InChIKey of N,N-diethylethanamine;4-iodobenzoic acid?
The InChIKey is GZUDPEPQSWNGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IO2.C6H15N/c8-6-3-1-5(2-4-6)7(9)10;1-4-7(5-2)6-3/h1-4H,(H,9,10);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;4-iodobenzoic acid?
N,N-diethylethanamine;4-iodobenzoic acid has a molecular weight of 349.21 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;4-iodobenzoic acid is sourced from PubChem (CID 71324124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).