1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine

C10H23N3 — CID 138528410

IUPAC1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine
SMILES[H]/N=C(\C)C(NCC)N(C)CCCC
InChIInChI=1S/C10H23N3/c1-5-7-8-13(4)10(9(3)11)12-6-2/h10-12H,5-8H2,1-4H3/b11-9+
InChIKeyVJYGVCKNGWWFCK-PKNBQFBNSA-N
MW185.31 g/mol
LogP1.69
Rot. Bonds7

About 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine

1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine (PubChem CID 138528410) has the molecular formula C10H23N3 and a molecular weight of 185.31 g/mol. Its IUPAC name is 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine.

Molecular Properties

Compound Name1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine
PubChem CID138528410
Molecular FormulaC10H23N3
Molecular Weight185.31 g/mol
Exact Mass185.19
IUPAC Name1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine
SMILES[H]/N=C(\C)C(NCC)N(C)CCCC
InChIInChI=1S/C10H23N3/c1-5-7-8-13(4)10(9(3)11)12-6-2/h10-12H,5-8H2,1-4H3/b11-9+
InChIKeyVJYGVCKNGWWFCK-PKNBQFBNSA-N
XLogP1.69
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine?
The IUPAC name of 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine (CID 138528410) is 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine.
What is the SMILES notation for 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine?
The canonical SMILES for 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine is [H]/N=C(\C)C(NCC)N(C)CCCC.
What is the InChIKey of 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine?
The InChIKey is VJYGVCKNGWWFCK-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H23N3/c1-5-7-8-13(4)10(9(3)11)12-6-2/h10-12H,5-8H2,1-4H3/b11-9+.
What are the key properties of 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine?
1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine has a molecular weight of 185.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-butyl-1-N-ethyl-2-imino-1-N'-methylpropane-1,1-diamine is sourced from PubChem (CID 138528410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).