4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine

C20H41N3O — CID 129100610

IUPAC4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine
SMILES[H]/N=C(CCC)/C(CCC)=N/C(C)(C)CCOC(C)(C)CC(C)(C)N
InChIInChI=1S/C20H41N3O/c1-9-11-16(21)17(12-10-2)23-19(5,6)13-14-24-20(7,8)15-18(3,4)22/h21H,9-15,22H2,1-8H3/b21-16+,23-17+
InChIKeyOBBZQZMFIJLAML-CVFALDEMSA-N
MW339.57 g/mol
LogP5.14
Rot. Bonds12

About 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine

4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine (PubChem CID 129100610) has the molecular formula C20H41N3O and a molecular weight of 339.57 g/mol. Its IUPAC name is 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine
PubChem CID129100610
Molecular FormulaC20H41N3O
Molecular Weight339.57 g/mol
Exact Mass339.32
IUPAC Name4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine
SMILES[H]/N=C(CCC)/C(CCC)=N/C(C)(C)CCOC(C)(C)CC(C)(C)N
InChIInChI=1S/C20H41N3O/c1-9-11-16(21)17(12-10-2)23-19(5,6)13-14-24-20(7,8)15-18(3,4)22/h21H,9-15,22H2,1-8H3/b21-16+,23-17+
InChIKeyOBBZQZMFIJLAML-CVFALDEMSA-N
XLogP5.14
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.57
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine (CID 129100610) is 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine is [H]/N=C(CCC)/C(CCC)=N/C(C)(C)CCOC(C)(C)CC(C)(C)N.
What is the InChIKey of 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is OBBZQZMFIJLAML-CVFALDEMSA-N. The full InChI is InChI=1S/C20H41N3O/c1-9-11-16(21)17(12-10-2)23-19(5,6)13-14-24-20(7,8)15-18(3,4)22/h21H,9-15,22H2,1-8H3/b21-16+,23-17+.
What are the key properties of 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine?
4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 339.57 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-iminooctan-4-ylideneamino)-3-methylbutoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 129100610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).