2-methyliminobutane-1,4-diamine

C5H13N3 — CID 123618347

IUPAC2-methyliminobutane-1,4-diamine
SMILESC/N=C(\CN)CCN
InChIInChI=1S/C5H13N3/c1-8-5(4-7)2-3-6/h2-4,6-7H2,1H3/b8-5-
InChIKeyXMGIBNFEAJGQKB-YVMONPNESA-N
MW115.18 g/mol
LogP-0.64
Rot. Bonds3

About 2-methyliminobutane-1,4-diamine

2-methyliminobutane-1,4-diamine (PubChem CID 123618347) has the molecular formula C5H13N3 and a molecular weight of 115.18 g/mol. Its IUPAC name is 2-methyliminobutane-1,4-diamine.

Molecular Properties

Compound Name2-methyliminobutane-1,4-diamine
PubChem CID123618347
Molecular FormulaC5H13N3
Molecular Weight115.18 g/mol
Exact Mass115.11
IUPAC Name2-methyliminobutane-1,4-diamine
SMILESC/N=C(\CN)CCN
InChIInChI=1S/C5H13N3/c1-8-5(4-7)2-3-6/h2-4,6-7H2,1H3/b8-5-
InChIKeyXMGIBNFEAJGQKB-YVMONPNESA-N
XLogP-0.64
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyliminobutane-1,4-diamine?
The IUPAC name of 2-methyliminobutane-1,4-diamine (CID 123618347) is 2-methyliminobutane-1,4-diamine.
What is the SMILES notation for 2-methyliminobutane-1,4-diamine?
The canonical SMILES for 2-methyliminobutane-1,4-diamine is C/N=C(\CN)CCN.
What is the InChIKey of 2-methyliminobutane-1,4-diamine?
The InChIKey is XMGIBNFEAJGQKB-YVMONPNESA-N. The full InChI is InChI=1S/C5H13N3/c1-8-5(4-7)2-3-6/h2-4,6-7H2,1H3/b8-5-.
What are the key properties of 2-methyliminobutane-1,4-diamine?
2-methyliminobutane-1,4-diamine has a molecular weight of 115.18 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyliminobutane-1,4-diamine is sourced from PubChem (CID 123618347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).