2-[4-(diethylamino)butyl]butanedioic acid

C12H23NO4 — CID 71543980

IUPAC2-[4-(diethylamino)butyl]butanedioic acid
SMILESCCN(CC)CCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-13(4-2)8-6-5-7-10(12(16)17)9-11(14)15/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPNQWUHWVPGRRNH-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.67
Rot. Bonds10

About 2-[4-(diethylamino)butyl]butanedioic acid

2-[4-(diethylamino)butyl]butanedioic acid (PubChem CID 71543980) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]butanedioic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]butanedioic acid
PubChem CID71543980
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name2-[4-(diethylamino)butyl]butanedioic acid
SMILESCCN(CC)CCCCC(CC(=O)O)C(=O)O
InChIInChI=1S/C12H23NO4/c1-3-13(4-2)8-6-5-7-10(12(16)17)9-11(14)15/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPNQWUHWVPGRRNH-UHFFFAOYSA-N
XLogP1.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.67
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

nonane-1,2,8,9-tetracarboxylic acid
CID 139878415
2-hexadecylbutanedioic acid;octadecane
CID 174480572
(2R)-2-dodecylbutanedioic acid
CID 98461760
CID 87764035
CID 87764035
2-(5-methylhexyl)butanedioic acid
CID 174966499
(2S)-2-amino-6-(diethylamino)hexanoic acid
CID 53320301
2-dodecylbutanedioic acid;propan-2-ol
CID 88833990
2-[3-(diethylamino)propyl]pent-4-enoic acid
CID 90428630
(2S)-2-propylbutanedioic acid
CID 12648185
2-deuteriooxycarbonyl-6-(diethylamino)hexanoic acid
CID 175833468
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
heptane-1,2,7-tricarboxylic acid
CID 86256210

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]butanedioic acid?
The IUPAC name of 2-[4-(diethylamino)butyl]butanedioic acid (CID 71543980) is 2-[4-(diethylamino)butyl]butanedioic acid.
What is the SMILES notation for 2-[4-(diethylamino)butyl]butanedioic acid?
The canonical SMILES for 2-[4-(diethylamino)butyl]butanedioic acid is CCN(CC)CCCCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(diethylamino)butyl]butanedioic acid?
The InChIKey is PNQWUHWVPGRRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-3-13(4-2)8-6-5-7-10(12(16)17)9-11(14)15/h10H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(diethylamino)butyl]butanedioic acid?
2-[4-(diethylamino)butyl]butanedioic acid has a molecular weight of 245.32 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]butanedioic acid is sourced from PubChem (CID 71543980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).