N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine

C7H18N3O- — CID 167441080

IUPACN-(3-aminopropyl)-N'-oxidobutane-1,4-diamine
SMILESNCCCNCCCCN[O-]
InChIInChI=1S/C7H18N3O/c8-4-3-6-9-5-1-2-7-10-11/h9-10H,1-8H2/q-1
InChIKeyVMESROWUDHYYCT-UHFFFAOYSA-N
MW160.24 g/mol
LogP-0.21
Rot. Bonds8

About N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine

N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine (PubChem CID 167441080) has the molecular formula C7H18N3O- and a molecular weight of 160.24 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-oxidobutane-1,4-diamine
PubChem CID167441080
Molecular FormulaC7H18N3O-
Molecular Weight160.24 g/mol
Exact Mass160.15
IUPAC NameN-(3-aminopropyl)-N'-oxidobutane-1,4-diamine
SMILESNCCCNCCCCN[O-]
InChIInChI=1S/C7H18N3O/c8-4-3-6-9-5-1-2-7-10-11/h9-10H,1-8H2/q-1
InChIKeyVMESROWUDHYYCT-UHFFFAOYSA-N
XLogP-0.21
TPSA73.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine;cobalt;dinitrite
CID 6389182
N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine
CID 141005040
4-(3-aminopropylamino)butan-1-ol
CID 10725491

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine (CID 167441080) is N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine is NCCCNCCCCN[O-].
What is the InChIKey of N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine?
The InChIKey is VMESROWUDHYYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N3O/c8-4-3-6-9-5-1-2-7-10-11/h9-10H,1-8H2/q-1.
What are the key properties of N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine?
N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine has a molecular weight of 160.24 g/mol, XLogP of -0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine is sourced from PubChem (CID 167441080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).