N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine

C16H34N4 — CID 10016647

IUPACN,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine
SMILESCC1CN1CCCNCCCCNCCCN1CC1C
InChIInChI=1S/C16H34N4/c1-15-13-19(15)11-5-9-17-7-3-4-8-18-10-6-12-20-14-16(20)2/h15-18H,3-14H2,1-2H3
InChIKeyOCWDSSQDRUFJHP-UHFFFAOYSA-N
MW282.48 g/mol
LogP1.13
Rot. Bonds13

About N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine

N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine (PubChem CID 10016647) has the molecular formula C16H34N4 and a molecular weight of 282.48 g/mol. Its IUPAC name is N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine
PubChem CID10016647
Molecular FormulaC16H34N4
Molecular Weight282.48 g/mol
Exact Mass282.28
IUPAC NameN,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine
SMILESCC1CN1CCCNCCCCNCCCN1CC1C
InChIInChI=1S/C16H34N4/c1-15-13-19(15)11-5-9-17-7-3-4-8-18-10-6-12-20-14-16(20)2/h15-18H,3-14H2,1-2H3
InChIKeyOCWDSSQDRUFJHP-UHFFFAOYSA-N
XLogP1.13
TPSA30.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine?
The IUPAC name of N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine (CID 10016647) is N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine.
What is the SMILES notation for N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine?
The canonical SMILES for N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine is CC1CN1CCCNCCCCNCCCN1CC1C.
What is the InChIKey of N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine?
The InChIKey is OCWDSSQDRUFJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4/c1-15-13-19(15)11-5-9-17-7-3-4-8-18-10-6-12-20-14-16(20)2/h15-18H,3-14H2,1-2H3.
What are the key properties of N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine?
N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine has a molecular weight of 282.48 g/mol, XLogP of 1.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-(2-methylaziridin-1-yl)propyl]butane-1,4-diamine is sourced from PubChem (CID 10016647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).