N'-(4-aminobutyl)butane-1,4-diamine;hydrate

C8H23N3O — CID 71342355

IUPACN'-(4-aminobutyl)butane-1,4-diamine;hydrate
SMILESNCCCCNCCCCN.O
InChIInChI=1S/C8H21N3.H2O/c9-5-1-3-7-11-8-4-2-6-10;/h11H,1-10H2;1H2
InChIKeyKKBCABXHDMCFEX-UHFFFAOYSA-N
MW177.29 g/mol
LogP-0.77
Rot. Bonds8

About N'-(4-aminobutyl)butane-1,4-diamine;hydrate

N'-(4-aminobutyl)butane-1,4-diamine;hydrate (PubChem CID 71342355) has the molecular formula C8H23N3O and a molecular weight of 177.29 g/mol. Its IUPAC name is N'-(4-aminobutyl)butane-1,4-diamine;hydrate.

Molecular Properties

Compound NameN'-(4-aminobutyl)butane-1,4-diamine;hydrate
PubChem CID71342355
Molecular FormulaC8H23N3O
Molecular Weight177.29 g/mol
Exact Mass177.18
IUPAC NameN'-(4-aminobutyl)butane-1,4-diamine;hydrate
SMILESNCCCCNCCCCN.O
InChIInChI=1S/C8H21N3.H2O/c9-5-1-3-7-11-8-4-2-6-10;/h11H,1-10H2;1H2
InChIKeyKKBCABXHDMCFEX-UHFFFAOYSA-N
XLogP-0.77
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 5-0.77
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'-(4-aminobutyl)butane-1,4-diamine;hydrate?
The IUPAC name of N'-(4-aminobutyl)butane-1,4-diamine;hydrate (CID 71342355) is N'-(4-aminobutyl)butane-1,4-diamine;hydrate.
What is the SMILES notation for N'-(4-aminobutyl)butane-1,4-diamine;hydrate?
The canonical SMILES for N'-(4-aminobutyl)butane-1,4-diamine;hydrate is NCCCCNCCCCN.O.
What is the InChIKey of N'-(4-aminobutyl)butane-1,4-diamine;hydrate?
The InChIKey is KKBCABXHDMCFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3.H2O/c9-5-1-3-7-11-8-4-2-6-10;/h11H,1-10H2;1H2.
What are the key properties of N'-(4-aminobutyl)butane-1,4-diamine;hydrate?
N'-(4-aminobutyl)butane-1,4-diamine;hydrate has a molecular weight of 177.29 g/mol, XLogP of -0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminobutyl)butane-1,4-diamine;hydrate is sourced from PubChem (CID 71342355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).