N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine

C20H46N4 — CID 10719789

IUPACN,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine
SMILESCC(C)CCNCCCNCCCCNCCCNCCC(C)C
InChIInChI=1S/C20H46N4/c1-19(2)9-17-23-15-7-13-21-11-5-6-12-22-14-8-16-24-18-10-20(3)4/h19-24H,5-18H2,1-4H3
InChIKeyXJTUSGYEUHQLIJ-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.00
Rot. Bonds19

About N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine

N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine (PubChem CID 10719789) has the molecular formula C20H46N4 and a molecular weight of 342.62 g/mol. Its IUPAC name is N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine
PubChem CID10719789
Molecular FormulaC20H46N4
Molecular Weight342.62 g/mol
Exact Mass342.37
IUPAC NameN,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine
SMILESCC(C)CCNCCCNCCCCNCCCNCCC(C)C
InChIInChI=1S/C20H46N4/c1-19(2)9-17-23-15-7-13-21-11-5-6-12-22-14-8-16-24-18-10-20(3)4/h19-24H,5-18H2,1-4H3
InChIKeyXJTUSGYEUHQLIJ-UHFFFAOYSA-N
XLogP3.00
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine (CID 10719789) is N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine is CC(C)CCNCCCNCCCCNCCCNCCC(C)C.
What is the InChIKey of N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine?
The InChIKey is XJTUSGYEUHQLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H46N4/c1-19(2)9-17-23-15-7-13-21-11-5-6-12-22-14-8-16-24-18-10-20(3)4/h19-24H,5-18H2,1-4H3.
What are the key properties of N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine?
N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine has a molecular weight of 342.62 g/mol, XLogP of 3.00, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(3-methylbutylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 10719789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).