acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine

C12H30N4O2 — CID 23320275

IUPACacetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine
SMILESCC(=O)O.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C2H4O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-2(3)4/h13-14H,1-12H2;1H3,(H,3,4)
InChIKeyCMWRPTYOFZMJLC-UHFFFAOYSA-N
MW262.40 g/mol
LogP-0.27
Rot. Bonds11

About acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine

acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine (PubChem CID 23320275) has the molecular formula C12H30N4O2 and a molecular weight of 262.40 g/mol. Its IUPAC name is acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine.

Molecular Properties

Compound Nameacetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine
PubChem CID23320275
Molecular FormulaC12H30N4O2
Molecular Weight262.40 g/mol
Exact Mass262.24
IUPAC Nameacetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine
SMILESCC(=O)O.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C2H4O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-2(3)4/h13-14H,1-12H2;1H3,(H,3,4)
InChIKeyCMWRPTYOFZMJLC-UHFFFAOYSA-N
XLogP-0.27
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 5-0.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine (CID 23320275) is acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine.
What is the SMILES notation for acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
The canonical SMILES for acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine is CC(=O)O.NCCCNCCCCNCCCN.
What is the InChIKey of acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
The InChIKey is CMWRPTYOFZMJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4.C2H4O2/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;1-2(3)4/h13-14H,1-12H2;1H3,(H,3,4).
What are the key properties of acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine?
acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine has a molecular weight of 262.40 g/mol, XLogP of -0.27, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N,N'-bis(3-aminopropyl)butane-1,4-diamine is sourced from PubChem (CID 23320275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).