(1,4-13C2)butane-1,4-diamine

C4H12N2 — CID 10582739

IUPAC(1,4-13C2)butane-1,4-diamine
SMILESN[13CH2]CC[13CH2]N
InChIInChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/i3+1,4+1
InChIKeyKIDHWZJUCRJVML-CQDYUVAPSA-N
MW90.14 g/mol
LogP-0.32
Rot. Bonds3

About (1,4-13C2)butane-1,4-diamine

(1,4-13C2)butane-1,4-diamine (PubChem CID 10582739) has the molecular formula C4H12N2 and a molecular weight of 90.14 g/mol. Its IUPAC name is (1,4-13C2)butane-1,4-diamine.

Molecular Properties

Compound Name(1,4-13C2)butane-1,4-diamine
PubChem CID10582739
Molecular FormulaC4H12N2
Molecular Weight90.14 g/mol
Exact Mass90.11
IUPAC Name(1,4-13C2)butane-1,4-diamine
SMILESN[13CH2]CC[13CH2]N
InChIInChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/i3+1,4+1
InChIKeyKIDHWZJUCRJVML-CQDYUVAPSA-N
XLogP-0.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.14
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1,4-13C2)butane-1,4-diamine?
The IUPAC name of (1,4-13C2)butane-1,4-diamine (CID 10582739) is (1,4-13C2)butane-1,4-diamine.
What is the SMILES notation for (1,4-13C2)butane-1,4-diamine?
The canonical SMILES for (1,4-13C2)butane-1,4-diamine is N[13CH2]CC[13CH2]N.
What is the InChIKey of (1,4-13C2)butane-1,4-diamine?
The InChIKey is KIDHWZJUCRJVML-CQDYUVAPSA-N. The full InChI is InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2/i3+1,4+1.
What are the key properties of (1,4-13C2)butane-1,4-diamine?
(1,4-13C2)butane-1,4-diamine has a molecular weight of 90.14 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-13C2)butane-1,4-diamine is sourced from PubChem (CID 10582739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).