N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid

C11H23N3O4 — CID 173087831

IUPACN'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid
SMILESNCCCCNCCCN.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H19N3.C4H4O4/c8-4-1-2-6-10-7-3-5-9;5-3(6)1-2-4(7)8/h10H,1-9H2;1-2H,(H,5,6)(H,7,8)
InChIKeySZMIHSNHQDWVHK-UHFFFAOYSA-N
MW261.32 g/mol
LogP-0.62
Rot. Bonds9

About N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid

N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid (PubChem CID 173087831) has the molecular formula C11H23N3O4 and a molecular weight of 261.32 g/mol. Its IUPAC name is N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid.

Molecular Properties

Compound NameN'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid
PubChem CID173087831
Molecular FormulaC11H23N3O4
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC NameN'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid
SMILESNCCCCNCCCN.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H19N3.C4H4O4/c8-4-1-2-6-10-7-3-5-9;5-3(6)1-2-4(7)8/h10H,1-9H2;1-2H,(H,5,6)(H,7,8)
InChIKeySZMIHSNHQDWVHK-UHFFFAOYSA-N
XLogP-0.62
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Related Compounds

acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
4-(4-aminobutylamino)but-2-enoic acid
CID 91073878
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
N,N'-bis(3-aminopropyl)butane-1,4-diamine;dihydroxy(oxo)titanium
CID 90134017

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid?
The IUPAC name of N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid (CID 173087831) is N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid.
What is the SMILES notation for N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid?
The canonical SMILES for N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid is NCCCCNCCCN.O=C(O)C=CC(=O)O.
What is the InChIKey of N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid?
The InChIKey is SZMIHSNHQDWVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.C4H4O4/c8-4-1-2-6-10-7-3-5-9;5-3(6)1-2-4(7)8/h10H,1-9H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid?
N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid has a molecular weight of 261.32 g/mol, XLogP of -0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid is sourced from PubChem (CID 173087831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).