3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline

C17H27BrN2O — CID 177029107

IUPAC3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline
SMILES[H]/N=C(/c1c(N)cccc1C(Br)C(C)(C)OCC)C(C)(C)C
InChIInChI=1S/C17H27BrN2O/c1-7-21-17(5,6)14(18)11-9-8-10-12(19)13(11)15(20)16(2,3)4/h8-10,14,20H,7,19H2,1-6H3/b20-15-
InChIKeyRPOMQAGQSPKWEB-HKWRFOASSA-N
MW355.32 g/mol
LogP4.93
Rot. Bonds5

About 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline

3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline (PubChem CID 177029107) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline.

Molecular Properties

Compound Name3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline
PubChem CID177029107
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline
SMILES[H]/N=C(/c1c(N)cccc1C(Br)C(C)(C)OCC)C(C)(C)C
InChIInChI=1S/C17H27BrN2O/c1-7-21-17(5,6)14(18)11-9-8-10-12(19)13(11)15(20)16(2,3)4/h8-10,14,20H,7,19H2,1-6H3/b20-15-
InChIKeyRPOMQAGQSPKWEB-HKWRFOASSA-N
XLogP4.93
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline?
The IUPAC name of 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline (CID 177029107) is 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline.
What is the SMILES notation for 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline?
The canonical SMILES for 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline is [H]/N=C(/c1c(N)cccc1C(Br)C(C)(C)OCC)C(C)(C)C.
What is the InChIKey of 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline?
The InChIKey is RPOMQAGQSPKWEB-HKWRFOASSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-7-21-17(5,6)14(18)11-9-8-10-12(19)13(11)15(20)16(2,3)4/h8-10,14,20H,7,19H2,1-6H3/b20-15-.
What are the key properties of 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline?
3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline has a molecular weight of 355.32 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-ethoxy-2-methylpropyl)-2-(2,2-dimethylpropanimidoyl)aniline is sourced from PubChem (CID 177029107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).