N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid

C22H46N2O4 — CID 157378338

IUPACN-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCN(CCCC)CCC(=O)O.CCCCNCCCC
InChIInChI=1S/C11H23NO2.C8H19N.C3H4O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14;1-3-5-7-9-8-6-4-2;1-2-3(4)5/h3-10H2,1-2H3,(H,13,14);9H,3-8H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyBKORWPVFLDBBCY-UHFFFAOYSA-N
MW402.62 g/mol
LogP4.80
Rot. Bonds16

About N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid

N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid (PubChem CID 157378338) has the molecular formula C22H46N2O4 and a molecular weight of 402.62 g/mol. Its IUPAC name is N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid
PubChem CID157378338
Molecular FormulaC22H46N2O4
Molecular Weight402.62 g/mol
Exact Mass402.35
IUPAC NameN-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid
SMILESC=CC(=O)O.CCCCN(CCCC)CCC(=O)O.CCCCNCCCC
InChIInChI=1S/C11H23NO2.C8H19N.C3H4O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14;1-3-5-7-9-8-6-4-2;1-2-3(4)5/h3-10H2,1-2H3,(H,13,14);9H,3-8H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyBKORWPVFLDBBCY-UHFFFAOYSA-N
XLogP4.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid?
The IUPAC name of N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid (CID 157378338) is N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid.
What is the SMILES notation for N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid?
The canonical SMILES for N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid is C=CC(=O)O.CCCCN(CCCC)CCC(=O)O.CCCCNCCCC.
What is the InChIKey of N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid?
The InChIKey is BKORWPVFLDBBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.C8H19N.C3H4O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14;1-3-5-7-9-8-6-4-2;1-2-3(4)5/h3-10H2,1-2H3,(H,13,14);9H,3-8H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid?
N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid has a molecular weight of 402.62 g/mol, XLogP of 4.80, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;3-(dibutylamino)propanoic acid;prop-2-enoic acid is sourced from PubChem (CID 157378338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).