N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine

C12H30N6 — CID 141106703

IUPACN-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine
SMILESNCCCNCCCCNCCCNN1CCN1
InChIInChI=1S/C12H30N6/c13-5-3-8-14-6-1-2-7-15-9-4-10-16-18-12-11-17-18/h14-17H,1-13H2
InChIKeyMASOGHCNSVILAI-UHFFFAOYSA-N
MW258.41 g/mol
LogP-0.99
Rot. Bonds13

About N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine

N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine (PubChem CID 141106703) has the molecular formula C12H30N6 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine
PubChem CID141106703
Molecular FormulaC12H30N6
Molecular Weight258.41 g/mol
Exact Mass258.25
IUPAC NameN-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine
SMILESNCCCNCCCCNCCCNN1CCN1
InChIInChI=1S/C12H30N6/c13-5-3-8-14-6-1-2-7-15-9-4-10-16-18-12-11-17-18/h14-17H,1-13H2
InChIKeyMASOGHCNSVILAI-UHFFFAOYSA-N
XLogP-0.99
TPSA77.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
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-aminopropyl)propane-1,3-diamine;3-piperazin-1-ylpropan-1-amine
CID 175297988
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'-[3-[3-(azacyclotridec-1-yl)propylamino]propyl]butane-1,4-diamine
CID 10992253
N'-[4-(1,5,9-triazacyclododec-1-yl)butyl]butane-1,4-diamine
CID 166625566

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine (CID 141106703) is N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine is NCCCNCCCCNCCCNN1CCN1.
What is the InChIKey of N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine?
The InChIKey is MASOGHCNSVILAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6/c13-5-3-8-14-6-1-2-7-15-9-4-10-16-18-12-11-17-18/h14-17H,1-13H2.
What are the key properties of N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine?
N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine has a molecular weight of 258.41 g/mol, XLogP of -0.99, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-[3-(diazetidin-1-ylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 141106703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).