N',N'-bis(1-aminoethyl)butane-1,4-diamine

C8H22N4 — CID 87162655

IUPACN',N'-bis(1-aminoethyl)butane-1,4-diamine
SMILESCC(N)N(CCCCN)C(C)N
InChIInChI=1S/C8H22N4/c1-7(10)12(8(2)11)6-4-3-5-9/h7-8H,3-6,9-11H2,1-2H3
InChIKeyKOJSGELUOKHBEC-UHFFFAOYSA-N
MW174.29 g/mol
LogP-0.36
Rot. Bonds6

About N',N'-bis(1-aminoethyl)butane-1,4-diamine

N',N'-bis(1-aminoethyl)butane-1,4-diamine (PubChem CID 87162655) has the molecular formula C8H22N4 and a molecular weight of 174.29 g/mol. Its IUPAC name is N',N'-bis(1-aminoethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-bis(1-aminoethyl)butane-1,4-diamine
PubChem CID87162655
Molecular FormulaC8H22N4
Molecular Weight174.29 g/mol
Exact Mass174.18
IUPAC NameN',N'-bis(1-aminoethyl)butane-1,4-diamine
SMILESCC(N)N(CCCCN)C(C)N
InChIInChI=1S/C8H22N4/c1-7(10)12(8(2)11)6-4-3-5-9/h7-8H,3-6,9-11H2,1-2H3
InChIKeyKOJSGELUOKHBEC-UHFFFAOYSA-N
XLogP-0.36
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N',N'-di(propan-2-yl)butane-1,4-diamine
CID 15365351
1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
CID 57194430
N',N'-bis(1-aminopropyl)butane-1,4-diamine
CID 87162355
1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081
N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 16748474
N'-(3-aminopropyl)-N'-(2-methylpropyl)butane-1,4-diamine
CID 86269595
N',N'-bis(2-methylpropyl)pentane-1,5-diamine
CID 3723368
N'-butan-2-yl-N'-propan-2-ylpropane-1,3-diamine
CID 43137443
N'-methyl-N'-(3-methylbutan-2-yl)hexane-1,6-diamine
CID 43570225
N'-methyl-N'-(3-methylbutyl)butane-1,4-diamine
CID 61425657
N',N'-dimethylpentane-1,5-diamine
CID 3465925

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(1-aminoethyl)butane-1,4-diamine?
The IUPAC name of N',N'-bis(1-aminoethyl)butane-1,4-diamine (CID 87162655) is N',N'-bis(1-aminoethyl)butane-1,4-diamine.
What is the SMILES notation for N',N'-bis(1-aminoethyl)butane-1,4-diamine?
The canonical SMILES for N',N'-bis(1-aminoethyl)butane-1,4-diamine is CC(N)N(CCCCN)C(C)N.
What is the InChIKey of N',N'-bis(1-aminoethyl)butane-1,4-diamine?
The InChIKey is KOJSGELUOKHBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N4/c1-7(10)12(8(2)11)6-4-3-5-9/h7-8H,3-6,9-11H2,1-2H3.
What are the key properties of N',N'-bis(1-aminoethyl)butane-1,4-diamine?
N',N'-bis(1-aminoethyl)butane-1,4-diamine has a molecular weight of 174.29 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(1-aminoethyl)butane-1,4-diamine is sourced from PubChem (CID 87162655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).