N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride

C7H22Cl3N3 — CID 9539

IUPACN'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCN
InChIInChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H
InChIKeyLCNBIHVSOPXFMR-UHFFFAOYSA-N
MW254.63 g/mol
LogP0.93
Rot. Bonds7

About N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride

N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride (PubChem CID 9539) has the molecular formula C7H22Cl3N3 and a molecular weight of 254.63 g/mol. Its IUPAC name is N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride.

Molecular Properties

Compound NameN'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride
PubChem CID9539
Molecular FormulaC7H22Cl3N3
Molecular Weight254.63 g/mol
Exact Mass253.09
IUPAC NameN'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCNCCCN
InChIInChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H
InChIKeyLCNBIHVSOPXFMR-UHFFFAOYSA-N
XLogP0.93
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride?
The IUPAC name of N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride (CID 9539) is N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride.
What is the SMILES notation for N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride?
The canonical SMILES for N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride is Cl.Cl.Cl.NCCCCNCCCN.
What is the InChIKey of N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride?
The InChIKey is LCNBIHVSOPXFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H.
What are the key properties of N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride?
N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride has a molecular weight of 254.63 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)butane-1,4-diamine;trihydrochloride is sourced from PubChem (CID 9539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).