N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine

C19H56N8 — CID 161280061

IUPACN,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine
SMILESC.C.CNCCN.NCCCCN.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C4H12N2.C3H10N2.2CH4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;5-3-1-2-4-6;1-5-3-2-4;;/h13-14H,1-12H2;1-6H2;5H,2-4H2,1H3;2*1H4
InChIKeyVEYRPRYFCLVCRX-UHFFFAOYSA-N
MW396.71 g/mol
LogP-0.24
Rot. Bonds16

About N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine

N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine (PubChem CID 161280061) has the molecular formula C19H56N8 and a molecular weight of 396.71 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine
PubChem CID161280061
Molecular FormulaC19H56N8
Molecular Weight396.71 g/mol
Exact Mass396.46
IUPAC NameN,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine
SMILESC.C.CNCCN.NCCCCN.NCCCNCCCCNCCCN
InChIInChI=1S/C10H26N4.C4H12N2.C3H10N2.2CH4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;5-3-1-2-4-6;1-5-3-2-4;;/h13-14H,1-12H2;1-6H2;5H,2-4H2,1H3;2*1H4
InChIKeyVEYRPRYFCLVCRX-UHFFFAOYSA-N
XLogP-0.24
TPSA166.19 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 5-0.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
N'-[3-[3-[3-(methylamino)propylamino]propylamino]propyl]propane-1,3-diamine
CID 20647748
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
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
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-[5-(2-aminoethylamino)pentyl]pentane-1,5-diamine;N'-(2-aminoethyl)pentane-1,5-diamine;N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)octane-1,8-diamine;butane-1,4-diamine;ethanamine;ethane-1,2-diamine;hexane-1,6-diamine;octane-1,8-diamine;bis(pentane-1,5-diamine);propane-1,3-diamine
CID 165066014
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
λ2-plumbane;N'-[2-(methylamino)ethyl]ethane-1,2-diamine
CID 174769058
N'-[(4-aminobutylamino)methyl]butane-1,4-diamine
CID 166675657

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine?
The IUPAC name of N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine (CID 161280061) is N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine?
The canonical SMILES for N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine is C.C.CNCCN.NCCCCN.NCCCNCCCCNCCCN.
What is the InChIKey of N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine?
The InChIKey is VEYRPRYFCLVCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H26N4.C4H12N2.C3H10N2.2CH4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;5-3-1-2-4-6;1-5-3-2-4;;/h13-14H,1-12H2;1-6H2;5H,2-4H2,1H3;2*1H4.
What are the key properties of N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine?
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine has a molecular weight of 396.71 g/mol, XLogP of -0.24, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminopropyl)butane-1,4-diamine;butane-1,4-diamine;methane;N'-methylethane-1,2-diamine is sourced from PubChem (CID 161280061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).