N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine

C9H25N5 — CID 130344584

IUPACN'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine
SMILESCN(CNCCCCN)NCCCN
InChIInChI=1S/C9H25N5/c1-14(13-8-4-6-11)9-12-7-3-2-5-10/h12-13H,2-11H2,1H3
InChIKeyKJXNYWGLYDCMHE-UHFFFAOYSA-N
MW203.33 g/mol
LogP-0.94
Rot. Bonds10

About N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine

N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine (PubChem CID 130344584) has the molecular formula C9H25N5 and a molecular weight of 203.33 g/mol. Its IUPAC name is N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine
PubChem CID130344584
Molecular FormulaC9H25N5
Molecular Weight203.33 g/mol
Exact Mass203.21
IUPAC NameN'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine
SMILESCN(CNCCCCN)NCCCN
InChIInChI=1S/C9H25N5/c1-14(13-8-4-6-11)9-12-7-3-2-5-10/h12-13H,2-11H2,1H3
InChIKeyKJXNYWGLYDCMHE-UHFFFAOYSA-N
XLogP-0.94
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine?
The IUPAC name of N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine (CID 130344584) is N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine.
What is the SMILES notation for N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine?
The canonical SMILES for N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine is CN(CNCCCCN)NCCCN.
What is the InChIKey of N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine?
The InChIKey is KJXNYWGLYDCMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H25N5/c1-14(13-8-4-6-11)9-12-7-3-2-5-10/h12-13H,2-11H2,1H3.
What are the key properties of N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine?
N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine has a molecular weight of 203.33 g/mol, XLogP of -0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine is sourced from PubChem (CID 130344584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).