bis(butan-1-amine);(E)-but-2-enedioic acid

C12H26N2O4 — CID 173276873

IUPACbis(butan-1-amine);(E)-but-2-enedioic acid
SMILESCCCCN.CCCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C4H11N.C4H4O4/c2*1-2-3-4-5;5-3(6)1-2-4(7)8/h2*2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyFBGSOIYYVSROHZ-WXXKFALUSA-N
MW262.35 g/mol
LogP1.20
Rot. Bonds6

About bis(butan-1-amine);(E)-but-2-enedioic acid

bis(butan-1-amine);(E)-but-2-enedioic acid (PubChem CID 173276873) has the molecular formula C12H26N2O4 and a molecular weight of 262.35 g/mol. Its IUPAC name is bis(butan-1-amine);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis(butan-1-amine);(E)-but-2-enedioic acid
PubChem CID173276873
Molecular FormulaC12H26N2O4
Molecular Weight262.35 g/mol
Exact Mass262.19
IUPAC Namebis(butan-1-amine);(E)-but-2-enedioic acid
SMILESCCCCN.CCCCN.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C4H11N.C4H4O4/c2*1-2-3-4-5;5-3(6)1-2-4(7)8/h2*2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyFBGSOIYYVSROHZ-WXXKFALUSA-N
XLogP1.20
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
but-2-enedioic acid;undecane
CID 157202832
(E)-but-2-enedioic acid;ethanamine
CID 173189224
acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
(Z)-but-2-enedioic acid;dibutyl(dichloro)stannane
CID 162328803
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-amine);(E)-but-2-enedioic acid?
The IUPAC name of bis(butan-1-amine);(E)-but-2-enedioic acid (CID 173276873) is bis(butan-1-amine);(E)-but-2-enedioic acid.
What is the SMILES notation for bis(butan-1-amine);(E)-but-2-enedioic acid?
The canonical SMILES for bis(butan-1-amine);(E)-but-2-enedioic acid is CCCCN.CCCCN.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis(butan-1-amine);(E)-but-2-enedioic acid?
The InChIKey is FBGSOIYYVSROHZ-WXXKFALUSA-N. The full InChI is InChI=1S/2C4H11N.C4H4O4/c2*1-2-3-4-5;5-3(6)1-2-4(7)8/h2*2-5H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of bis(butan-1-amine);(E)-but-2-enedioic acid?
bis(butan-1-amine);(E)-but-2-enedioic acid has a molecular weight of 262.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-amine);(E)-but-2-enedioic acid is sourced from PubChem (CID 173276873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).